3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate

C35H56O5 — CID 134526980

IUPAC3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(CCCCC)CC3)CC2)ccc1OCCC(CO)CO
InChIInChI=1S/C35H56O5/c1-4-5-6-8-27-10-12-29(13-11-27)30-14-16-31(17-15-30)32-18-19-34(39-22-20-28(24-36)25-37)33(23-32)9-7-21-40-35(38)26(2)3/h18-19,23,27-31,36-37H,2,4-17,20-22,24-25H2,1,3H3
InChIKeySPEVVOKLEAJRCK-UHFFFAOYSA-N
MW556.83 g/mol
LogP7.77
Rot. Bonds17

About 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 134526980) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID134526980
Molecular FormulaC35H56O5
Molecular Weight556.83 g/mol
Exact Mass556.41
IUPAC Name3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(CCCCC)CC3)CC2)ccc1OCCC(CO)CO
InChIInChI=1S/C35H56O5/c1-4-5-6-8-27-10-12-29(13-11-27)30-14-16-31(17-15-30)32-18-19-34(39-22-20-28(24-36)25-37)33(23-32)9-7-21-40-35(38)26(2)3/h18-19,23,27-31,36-37H,2,4-17,20-22,24-25H2,1,3H3
InChIKeySPEVVOKLEAJRCK-UHFFFAOYSA-N
XLogP7.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
3-[2-[5-hydroxy-4-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526946
2-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139377629
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate
CID 140837913
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526949
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 139377698
3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526955
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate (CID 134526980) is 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(CCCCC)CC3)CC2)ccc1OCCC(CO)CO.
What is the InChIKey of 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is SPEVVOKLEAJRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O5/c1-4-5-6-8-27-10-12-29(13-11-27)30-14-16-31(17-15-30)32-18-19-34(39-22-20-28(24-36)25-37)33(23-32)9-7-21-40-35(38)26(2)3/h18-19,23,27-31,36-37H,2,4-17,20-22,24-25H2,1,3H3.
What are the key properties of 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 556.83 g/mol, XLogP of 7.77, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134526980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).