[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate

C28H46O5 — CID 138529668

IUPAC[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)OCCC(COC(=O)C(=C)CO)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C28H46O5/c1-4-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26(17-18-32-27(30)5-2)20-33-28(31)21(3)19-29/h5,22-26,29H,2-4,6-20H2,1H3
InChIKeyDMKQJJCMNYWYTI-UHFFFAOYSA-N
MW462.67 g/mol
LogP6.01
Rot. Bonds14

About [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate

[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529668) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138529668
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)OCCC(COC(=O)C(=C)CO)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C28H46O5/c1-4-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26(17-18-32-27(30)5-2)20-33-28(31)21(3)19-29/h5,22-26,29H,2-4,6-20H2,1H3
InChIKeyDMKQJJCMNYWYTI-UHFFFAOYSA-N
XLogP6.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 56.01
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-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282471
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246716
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529142
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710894
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[3-[3-(hydroxymethyl)-2-oxobut-3-enoxy]-2-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411826
[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 134245378
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate
CID 134245292
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529668) is [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate is C=CC(=O)OCCC(COC(=O)C(=C)CO)C1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is DMKQJJCMNYWYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-4-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26(17-18-32-27(30)5-2)20-33-28(31)21(3)19-29/h5,22-26,29H,2-4,6-20H2,1H3.
What are the key properties of [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate?
[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 462.67 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).