4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate

C80H122O16 — CID 163808580

IUPAC4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)c1cc(OCCCCCCOC(=O)CCC(=O)OCCCCCCOc2ccc(C3CCC(CCC)CC3)cc2)ccc1OCCCCCCOC(=O)CCC(=O)OCCCCCCOc1ccc(C(C)CCC(CC)CCC)cc1
InChIInChI=1S/C80H122O16/c1-7-30-65(9-3)33-32-64(6)67-38-42-70(43-39-67)87-52-20-10-14-24-56-91-76(82)50-51-78(84)94-59-27-17-13-23-55-90-74-47-46-72(62-73(74)80(86)96-61-29-19-18-28-60-95-79(85)63(4)5)89-54-22-12-16-26-58-93-77(83)49-48-75(81)92-57-25-15-11-21-53-88-71-44-40-69(41-45-71)68-36-34-66(31-8-2)35-37-68/h38-47,62,64-66,68H,4,7-37,48-61H2,1-3,5-6H3
InChIKeyNLGMBJAUXRSFEO-UHFFFAOYSA-N
MW1339.84 g/mol
LogP19.20
Rot. Bonds57

About 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate

4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate (PubChem CID 163808580) has the molecular formula C80H122O16 and a molecular weight of 1339.84 g/mol. Its IUPAC name is 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate.

Molecular Properties

Compound Name4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
PubChem CID163808580
Molecular FormulaC80H122O16
Molecular Weight1339.84 g/mol
Exact Mass1338.87
IUPAC Name4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)c1cc(OCCCCCCOC(=O)CCC(=O)OCCCCCCOc2ccc(C3CCC(CCC)CC3)cc2)ccc1OCCCCCCOC(=O)CCC(=O)OCCCCCCOc1ccc(C(C)CCC(CC)CCC)cc1
InChIInChI=1S/C80H122O16/c1-7-30-65(9-3)33-32-64(6)67-38-42-70(43-39-67)87-52-20-10-14-24-56-91-76(82)50-51-78(84)94-59-27-17-13-23-55-90-74-47-46-72(62-73(74)80(86)96-61-29-19-18-28-60-95-79(85)63(4)5)89-54-22-12-16-26-58-93-77(83)49-48-75(81)92-57-25-15-11-21-53-88-71-44-40-69(41-45-71)68-36-34-66(31-8-2)35-37-68/h38-47,62,64-66,68H,4,7-37,48-61H2,1-3,5-6H3
InChIKeyNLGMBJAUXRSFEO-UHFFFAOYSA-N
XLogP19.20
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds57
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.84
LogP ≤ 519.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate with MolForge

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Related Compounds

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
CID 59147863
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate
CID 135232125
4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 70389163
2-[2-(2-hydroxyethoxy)-5-(4-propylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193064
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate
CID 139674276
4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate
CID 58019660
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid
CID 70289633
4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
CID 162775623
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975

Frequently Asked Questions

What is the IUPAC name of 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate?
The IUPAC name of 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate (CID 163808580) is 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate.
What is the SMILES notation for 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate?
The canonical SMILES for 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate is C=C(C)C(=O)OCCCCCCOC(=O)c1cc(OCCCCCCOC(=O)CCC(=O)OCCCCCCOc2ccc(C3CCC(CCC)CC3)cc2)ccc1OCCCCCCOC(=O)CCC(=O)OCCCCCCOc1ccc(C(C)CCC(CC)CCC)cc1.
What is the InChIKey of 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate?
The InChIKey is NLGMBJAUXRSFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H122O16/c1-7-30-65(9-3)33-32-64(6)67-38-42-70(43-39-67)87-52-20-10-14-24-56-91-76(82)50-51-78(84)94-59-27-17-13-23-55-90-74-47-46-72(62-73(74)80(86)96-61-29-19-18-28-60-95-79(85)63(4)5)89-54-22-12-16-26-58-93-77(83)49-48-75(81)92-57-25-15-11-21-53-88-71-44-40-69(41-45-71)68-36-34-66(31-8-2)35-37-68/h38-47,62,64-66,68H,4,7-37,48-61H2,1-3,5-6H3.
What are the key properties of 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate?
4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate has a molecular weight of 1339.84 g/mol, XLogP of 19.20, 57 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate is sourced from PubChem (CID 163808580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).