6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate

C115H183N3O14 — CID 122380130

IUPAC6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
SMILESC=CC(=O)OCCN(CCCN(CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1)CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1)CCCN(CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1)CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C115H183N3O14/c1-6-11-23-37-95-41-49-99(50-42-95)103-57-65-107(66-58-103)124-86-27-15-19-31-90-128-112(120)73-81-117(82-74-113(121)129-91-32-20-16-28-87-125-108-67-59-104(60-68-108)100-51-43-96(44-52-100)38-24-12-7-2)79-35-77-116(85-94-132-111(119)10-5)78-36-80-118(83-75-114(122)130-92-33-21-17-29-88-126-109-69-61-105(62-70-109)101-53-45-97(46-54-101)39-25-13-8-3)84-76-115(123)131-93-34-22-18-30-89-127-110-71-63-106(64-72-110)102-55-47-98(48-56-102)40-26-14-9-4/h10,57-72,95-102H,5-9,11-56,73-94H2,1-4H3
InChIKeyYYKIBCMWSHVEPD-UHFFFAOYSA-N
MW1831.74 g/mol
LogP28.11
Rot. Bonds76

About 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate (PubChem CID 122380130) has the molecular formula C115H183N3O14 and a molecular weight of 1831.74 g/mol. Its IUPAC name is 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate.

Molecular Properties

Compound Name6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
PubChem CID122380130
Molecular FormulaC115H183N3O14
Molecular Weight1831.74 g/mol
Exact Mass1830.37
IUPAC Name6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
SMILESC=CC(=O)OCCN(CCCN(CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1)CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1)CCCN(CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1)CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C115H183N3O14/c1-6-11-23-37-95-41-49-99(50-42-95)103-57-65-107(66-58-103)124-86-27-15-19-31-90-128-112(120)73-81-117(82-74-113(121)129-91-32-20-16-28-87-125-108-67-59-104(60-68-108)100-51-43-96(44-52-100)38-24-12-7-2)79-35-77-116(85-94-132-111(119)10-5)78-36-80-118(83-75-114(122)130-92-33-21-17-29-88-126-109-69-61-105(62-70-109)101-53-45-97(46-54-101)39-25-13-8-3)84-76-115(123)131-93-34-22-18-30-89-127-110-71-63-106(64-72-110)102-55-47-98(48-56-102)40-26-14-9-4/h10,57-72,95-102H,5-9,11-56,73-94H2,1-4H3
InChIKeyYYKIBCMWSHVEPD-UHFFFAOYSA-N
XLogP28.11
TPSA178.14 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds76
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001831.74
LogP ≤ 528.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate with MolForge

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Related Compounds

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
CID 162775623
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate?
The IUPAC name of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate (CID 122380130) is 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate.
What is the SMILES notation for 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate?
The canonical SMILES for 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate is C=CC(=O)OCCN(CCCN(CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1)CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1)CCCN(CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1)CCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate?
The InChIKey is YYKIBCMWSHVEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H183N3O14/c1-6-11-23-37-95-41-49-99(50-42-95)103-57-65-107(66-58-103)124-86-27-15-19-31-90-128-112(120)73-81-117(82-74-113(121)129-91-32-20-16-28-87-125-108-67-59-104(60-68-108)100-51-43-96(44-52-100)38-24-12-7-2)79-35-77-116(85-94-132-111(119)10-5)78-36-80-118(83-75-114(122)130-92-33-21-17-29-88-126-109-69-61-105(62-70-109)101-53-45-97(46-54-101)39-25-13-8-3)84-76-115(123)131-93-34-22-18-30-89-127-110-71-63-106(64-72-110)102-55-47-98(48-56-102)40-26-14-9-4/h10,57-72,95-102H,5-9,11-56,73-94H2,1-4H3.
What are the key properties of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate?
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate has a molecular weight of 1831.74 g/mol, XLogP of 28.11, 76 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate is sourced from PubChem (CID 122380130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).