[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate

C34H52O6 — CID 153034598

IUPAC[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(C)O)C(=O)OCC(CCc1ccc(C2CCC(CCCCC)CC2)cc1)COC(=O)C(=C)CC(C)O
InChIInChI=1S/C34H52O6/c1-6-7-8-9-28-12-16-31(17-13-28)32-18-14-29(15-19-32)10-11-30(22-39-33(37)24(2)20-26(4)35)23-40-34(38)25(3)21-27(5)36/h14-15,18-19,26-28,30-31,35-36H,2-3,6-13,16-17,20-23H2,1,4-5H3
InChIKeyVEMGIDBQIHNYLK-UHFFFAOYSA-N
MW556.78 g/mol
LogP6.83
Rot. Bonds18

About [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate

[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate (PubChem CID 153034598) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
PubChem CID153034598
Molecular FormulaC34H52O6
Molecular Weight556.78 g/mol
Exact Mass556.38
IUPAC Name[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(C)O)C(=O)OCC(CCc1ccc(C2CCC(CCCCC)CC2)cc1)COC(=O)C(=C)CC(C)O
InChIInChI=1S/C34H52O6/c1-6-7-8-9-28-12-16-31(17-13-28)32-18-14-29(15-19-32)10-11-30(22-39-33(37)24(2)20-26(4)35)23-40-34(38)25(3)21-27(5)36/h14-15,18-19,26-28,30-31,35-36H,2-3,6-13,16-17,20-23H2,1,4-5H3
InChIKeyVEMGIDBQIHNYLK-UHFFFAOYSA-N
XLogP6.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 56.83
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-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate
CID 149296614
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate
CID 153304332
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147471768
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304393
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
CID 138711035
[2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529750
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate?
The IUPAC name of [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate (CID 153034598) is [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate?
The canonical SMILES for [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate is C=C(CC(C)O)C(=O)OCC(CCc1ccc(C2CCC(CCCCC)CC2)cc1)COC(=O)C(=C)CC(C)O.
What is the InChIKey of [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate?
The InChIKey is VEMGIDBQIHNYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O6/c1-6-7-8-9-28-12-16-31(17-13-28)32-18-14-29(15-19-32)10-11-30(22-39-33(37)24(2)20-26(4)35)23-40-34(38)25(3)21-27(5)36/h14-15,18-19,26-28,30-31,35-36H,2-3,6-13,16-17,20-23H2,1,4-5H3.
What are the key properties of [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate?
[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate has a molecular weight of 556.78 g/mol, XLogP of 6.83, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 153034598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).