4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate

C108H144O22 — CID 162775587

IUPAC4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCOC(=O)CCCCCOC(=O)CCC(=O)Oc5cccc6cccc(OC(=O)CCC(=O)OCCCCCC(=O)OCCCCCCCCOc7ccc(C(=O)Oc8ccc(OC(=O)C9CCC(C%10CCC(CCCCC)CC%10)CC9)cc8)cc7)c56)cc4)cc3)CC2)CC1
InChIInChI=1S/C108H144O22/c1-3-5-17-29-79-37-41-81(42-38-79)83-45-49-86(50-46-83)105(115)125-92-61-65-94(66-62-92)127-107(117)88-53-57-90(58-54-88)119-73-21-11-7-9-13-23-75-121-98(109)35-19-15-25-77-123-100(111)69-71-102(113)129-96-33-27-31-85-32-28-34-97(104(85)96)130-103(114)72-70-101(112)124-78-26-16-20-36-99(110)122-76-24-14-10-8-12-22-74-120-91-59-55-89(56-60-91)108(118)128-95-67-63-93(64-68-95)126-106(116)87-51-47-84(48-52-87)82-43-39-80(40-44-82)30-18-6-4-2/h27-28,31-34,53-68,79-84,86-87H,3-26,29-30,35-52,69-78H2,1-2H3
InChIKeyBOOXUVLZBHRGSU-UHFFFAOYSA-N
MW1794.32 g/mol
LogP24.98
Rot. Bonds58

About 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate

4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate (PubChem CID 162775587) has the molecular formula C108H144O22 and a molecular weight of 1794.32 g/mol. Its IUPAC name is 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate.

Molecular Properties

Compound Name4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate
PubChem CID162775587
Molecular FormulaC108H144O22
Molecular Weight1794.32 g/mol
Exact Mass1793.01
IUPAC Name4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCOC(=O)CCCCCOC(=O)CCC(=O)Oc5cccc6cccc(OC(=O)CCC(=O)OCCCCCC(=O)OCCCCCCCCOc7ccc(C(=O)Oc8ccc(OC(=O)C9CCC(C%10CCC(CCCCC)CC%10)CC9)cc8)cc7)c56)cc4)cc3)CC2)CC1
InChIInChI=1S/C108H144O22/c1-3-5-17-29-79-37-41-81(42-38-79)83-45-49-86(50-46-83)105(115)125-92-61-65-94(66-62-92)127-107(117)88-53-57-90(58-54-88)119-73-21-11-7-9-13-23-75-121-98(109)35-19-15-25-77-123-100(111)69-71-102(113)129-96-33-27-31-85-32-28-34-97(104(85)96)130-103(114)72-70-101(112)124-78-26-16-20-36-99(110)122-76-24-14-10-8-12-22-74-120-91-59-55-89(56-60-91)108(118)128-95-67-63-93(64-68-95)126-106(116)87-51-47-84(48-52-87)82-43-39-80(40-44-82)30-18-6-4-2/h27-28,31-34,53-68,79-84,86-87H,3-26,29-30,35-52,69-78H2,1-2H3
InChIKeyBOOXUVLZBHRGSU-UHFFFAOYSA-N
XLogP24.98
TPSA281.46 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds58
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001794.32
LogP ≤ 524.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate with MolForge

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Related Compounds

1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
4-O-[6-[6-[6-[6-[6-[4-(4-acetyloxyphenoxy)carbonylphenoxy]hexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 164936534
4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775595
1-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
CID 175970520
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate
CID 169055155
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
CID 162775643
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 163298204
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592

Frequently Asked Questions

What is the IUPAC name of 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate?
The IUPAC name of 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate (CID 162775587) is 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate.
What is the SMILES notation for 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate?
The canonical SMILES for 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCOC(=O)CCCCCOC(=O)CCC(=O)Oc5cccc6cccc(OC(=O)CCC(=O)OCCCCCC(=O)OCCCCCCCCOc7ccc(C(=O)Oc8ccc(OC(=O)C9CCC(C%10CCC(CCCCC)CC%10)CC9)cc8)cc7)c56)cc4)cc3)CC2)CC1.
What is the InChIKey of 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate?
The InChIKey is BOOXUVLZBHRGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H144O22/c1-3-5-17-29-79-37-41-81(42-38-79)83-45-49-86(50-46-83)105(115)125-92-61-65-94(66-62-92)127-107(117)88-53-57-90(58-54-88)119-73-21-11-7-9-13-23-75-121-98(109)35-19-15-25-77-123-100(111)69-71-102(113)129-96-33-27-31-85-32-28-34-97(104(85)96)130-103(114)72-70-101(112)124-78-26-16-20-36-99(110)122-76-24-14-10-8-12-22-74-120-91-59-55-89(56-60-91)108(118)128-95-67-63-93(64-68-95)126-106(116)87-51-47-84(48-52-87)82-43-39-80(40-44-82)30-18-6-4-2/h27-28,31-34,53-68,79-84,86-87H,3-26,29-30,35-52,69-78H2,1-2H3.
What are the key properties of 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate?
4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate has a molecular weight of 1794.32 g/mol, XLogP of 24.98, 58 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[8-[4-oxo-4-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]butanoyl]oxynaphthalen-1-yl] 1-O-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexyl] butanedioate is sourced from PubChem (CID 162775587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).