[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate

C35H54O6 — CID 138529746

IUPAC[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
SMILESC=C(C)C(=O)OCC(CC)(COC(=O)C(=C)CC(CO)CO)c1ccc(C2CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C35H54O6/c1-6-8-9-10-11-12-28-13-15-30(16-14-28)31-17-19-32(20-18-31)35(7-2,24-40-33(38)26(3)4)25-41-34(39)27(5)21-29(22-36)23-37/h17-20,28-30,36-37H,3,5-16,21-25H2,1-2,4H3
InChIKeyACLZUOKDSFLEQF-UHFFFAOYSA-N
MW570.81 g/mol
LogP7.18
Rot. Bonds19

About [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate

[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate (PubChem CID 138529746) has the molecular formula C35H54O6 and a molecular weight of 570.81 g/mol. Its IUPAC name is [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate.

Molecular Properties

Compound Name[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
PubChem CID138529746
Molecular FormulaC35H54O6
Molecular Weight570.81 g/mol
Exact Mass570.39
IUPAC Name[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
SMILESC=C(C)C(=O)OCC(CC)(COC(=O)C(=C)CC(CO)CO)c1ccc(C2CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C35H54O6/c1-6-8-9-10-11-12-28-13-15-30(16-14-28)31-17-19-32(20-18-31)35(7-2,24-40-33(38)26(3)4)25-41-34(39)27(5)21-29(22-36)23-37/h17-20,28-30,36-37H,3,5-16,21-25H2,1-2,4H3
InChIKeyACLZUOKDSFLEQF-UHFFFAOYSA-N
XLogP7.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 57.18
H-Bond Donors ≤ 52
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'}

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Related Compounds

[2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529750
[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529465
[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411625
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 142282622
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[5-[dimethyl-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277148
[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526980

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?
The IUPAC name of [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate (CID 138529746) is [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate.
What is the SMILES notation for [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?
The canonical SMILES for [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate is C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)CC(CO)CO)c1ccc(C2CCC(CCCCCCC)CC2)cc1.
What is the InChIKey of [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?
The InChIKey is ACLZUOKDSFLEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O6/c1-6-8-9-10-11-12-28-13-15-30(16-14-28)31-17-19-32(20-18-31)35(7-2,24-40-33(38)26(3)4)25-41-34(39)27(5)21-29(22-36)23-37/h17-20,28-30,36-37H,3,5-16,21-25H2,1-2,4H3.
What are the key properties of [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?
[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate has a molecular weight of 570.81 g/mol, XLogP of 7.18, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate is sourced from PubChem (CID 138529746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).