[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate

C39H60O7 — CID 166645823

IUPAC[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCC(COC(=O)C(C)(C)CO)Cc1ccc(OC(=O)C2CCC(C3CCC(CCCCCCC)CC3)CC2)cc1
InChIInChI=1S/C39H60O7/c1-6-7-8-9-10-11-29-12-16-32(17-13-29)33-18-20-34(21-19-33)37(42)46-35-22-14-30(15-23-35)24-31(25-44-36(41)28(2)3)26-45-38(43)39(4,5)27-40/h14-15,22-23,29,31-34,40H,2,6-13,16-21,24-27H2,1,3-5H3
InChIKeyCWMLMJWSTCJFKL-UHFFFAOYSA-N
MW640.90 g/mol
LogP8.40
Rot. Bonds18

About [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate

[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 166645823) has the molecular formula C39H60O7 and a molecular weight of 640.90 g/mol. Its IUPAC name is [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID166645823
Molecular FormulaC39H60O7
Molecular Weight640.90 g/mol
Exact Mass640.43
IUPAC Name[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCC(COC(=O)C(C)(C)CO)Cc1ccc(OC(=O)C2CCC(C3CCC(CCCCCCC)CC3)CC2)cc1
InChIInChI=1S/C39H60O7/c1-6-7-8-9-10-11-29-12-16-32(17-13-29)33-18-20-34(21-19-33)37(42)46-35-22-14-30(15-23-35)24-31(25-44-36(41)28(2)3)26-45-38(43)39(4,5)27-40/h14-15,22-23,29,31-34,40H,2,6-13,16-21,24-27H2,1,3-5H3
InChIKeyCWMLMJWSTCJFKL-UHFFFAOYSA-N
XLogP8.40
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334679
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate
CID 166645799
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59695730
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate
CID 138710838
[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139524924
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate (CID 166645823) is [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate is C=C(C)C(=O)OCC(COC(=O)C(C)(C)CO)Cc1ccc(OC(=O)C2CCC(C3CCC(CCCCCCC)CC3)CC2)cc1.
What is the InChIKey of [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is CWMLMJWSTCJFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O7/c1-6-7-8-9-10-11-29-12-16-32(17-13-29)33-18-20-34(21-19-33)37(42)46-35-22-14-30(15-23-35)24-31(25-44-36(41)28(2)3)26-45-38(43)39(4,5)27-40/h14-15,22-23,29,31-34,40H,2,6-13,16-21,24-27H2,1,3-5H3.
What are the key properties of [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 640.90 g/mol, XLogP of 8.40, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 166645823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).