[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate

C31H52O5 — CID 134245304

IUPAC[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCO)C(COC(=O)C(=C)C)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C31H52O5/c1-6-7-8-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)29(21-36-31(34)23(4)5)28(18-19-32)20-35-30(33)22(2)3/h24-29,32H,2,4,6-21H2,1,3,5H3
InChIKeyBJGDJPIVFFVLPK-UHFFFAOYSA-N
MW504.75 g/mol
LogP7.03
Rot. Bonds15

About [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate

[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate (PubChem CID 134245304) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
PubChem CID134245304
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCO)C(COC(=O)C(=C)C)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C31H52O5/c1-6-7-8-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)29(21-36-31(34)23(4)5)28(18-19-32)20-35-30(33)22(2)3/h24-29,32H,2,4,6-21H2,1,3,5H3
InChIKeyBJGDJPIVFFVLPK-UHFFFAOYSA-N
XLogP7.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 57.03
H-Bond Donors ≤ 51
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'}

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Related Compounds

[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 138529261
[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
CID 134244301
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
[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
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 138529550
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529142
[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529668

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate (CID 134245304) is [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCO)C(COC(=O)C(=C)C)C1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate?
The InChIKey is BJGDJPIVFFVLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O5/c1-6-7-8-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)29(21-36-31(34)23(4)5)28(18-19-32)20-35-30(33)22(2)3/h24-29,32H,2,4,6-21H2,1,3,5H3.
What are the key properties of [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate?
[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate has a molecular weight of 504.75 g/mol, XLogP of 7.03, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134245304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).