[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate

C31H52O5 — CID 134245292

IUPAC[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCO)CC(COC(=O)C=C)CC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C31H52O5/c1-4-7-8-9-24-10-14-28(15-11-24)29-16-12-25(13-17-29)20-27(23-36-31(34)6-3)21-26(18-19-32)22-35-30(33)5-2/h5-6,24-29,32H,2-4,7-23H2,1H3
InChIKeyLHCFWTLMDLICSY-UHFFFAOYSA-N
MW504.75 g/mol
LogP7.03
Rot. Bonds17

About [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate

[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate (PubChem CID 134245292) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate
PubChem CID134245292
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCO)CC(COC(=O)C=C)CC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C31H52O5/c1-4-7-8-9-24-10-14-28(15-11-24)29-16-12-25(13-17-29)20-27(23-36-31(34)6-3)21-26(18-19-32)22-35-30(33)5-2/h5-6,24-29,32H,2-4,7-23H2,1H3
InChIKeyLHCFWTLMDLICSY-UHFFFAOYSA-N
XLogP7.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
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'}

Analyze [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate with MolForge

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Related Compounds

[3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246716
[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529668
[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
CID 134244301
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 138529261
[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
CID 134245304
[2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
CID 146810399
2-octyldecyl prop-2-enoate
CID 71353023
2-butyldodecyl prop-2-enoate
CID 141303705
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylidenebutanoate
CID 138711008

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate?
The IUPAC name of [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate (CID 134245292) is [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate.
What is the SMILES notation for [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate?
The canonical SMILES for [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate is C=CC(=O)OCC(CCO)CC(COC(=O)C=C)CC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate?
The InChIKey is LHCFWTLMDLICSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O5/c1-4-7-8-9-24-10-14-28(15-11-24)29-16-12-25(13-17-29)20-27(23-36-31(34)6-3)21-26(18-19-32)22-35-30(33)5-2/h5-6,24-29,32H,2-4,7-23H2,1H3.
What are the key properties of [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate?
[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate has a molecular weight of 504.75 g/mol, XLogP of 7.03, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate is sourced from PubChem (CID 134245292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).