[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate

C32H56O6 — CID 138710838

IUPAC[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESC=C(COC)C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(C)(C)CO
InChIInChI=1S/C32H56O6/c1-6-7-8-9-25-12-16-28(17-13-25)29-18-14-26(15-19-29)10-11-27(21-37-30(34)24(2)20-36-5)22-38-31(35)32(3,4)23-33/h25-29,33H,2,6-23H2,1,3-5H3
InChIKeyCMJSUFRMFMXOBU-UHFFFAOYSA-N
MW536.79 g/mol
LogP6.88
Rot. Bonds17

About [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 138710838) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate
PubChem CID138710838
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Name[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESC=C(COC)C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(C)(C)CO
InChIInChI=1S/C32H56O6/c1-6-7-8-9-25-12-16-28(17-13-25)29-18-14-26(15-19-29)10-11-27(21-37-30(34)24(2)20-36-5)22-38-31(35)32(3,4)23-33/h25-29,33H,2,6-23H2,1,3-5H3
InChIKeyCMJSUFRMFMXOBU-UHFFFAOYSA-N
XLogP6.88
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate 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

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylidenebutanoate
CID 138711008
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
CID 147596987
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529142
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
CID 146784418
[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282471
[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 166645823
[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139457112
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate
CID 166645799

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate (CID 138710838) is [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate is C=C(COC)C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(C)(C)CO.
What is the InChIKey of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is CMJSUFRMFMXOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O6/c1-6-7-8-9-25-12-16-28(17-13-25)29-18-14-26(15-19-29)10-11-27(21-37-30(34)24(2)20-36-5)22-38-31(35)32(3,4)23-33/h25-29,33H,2,6-23H2,1,3-5H3.
What are the key properties of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate?
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 536.79 g/mol, XLogP of 6.88, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 138710838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).