[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate

C29H46O8 — CID 134245378

IUPAC[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(OC(=O)C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C29H46O8/c1-4-5-6-7-22-8-10-24(11-9-22)29(34)37-26-14-12-23(13-15-26)25(18-35-27(32)20(2)16-30)19-36-28(33)21(3)17-31/h22-26,30-31H,2-19H2,1H3
InChIKeyAUYPCFIWNFUBCO-UHFFFAOYSA-N
MW522.68 g/mol
LogP4.27
Rot. Bonds15

About [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate

[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 134245378) has the molecular formula C29H46O8 and a molecular weight of 522.68 g/mol. Its IUPAC name is [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID134245378
Molecular FormulaC29H46O8
Molecular Weight522.68 g/mol
Exact Mass522.32
IUPAC Name[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(OC(=O)C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C29H46O8/c1-4-5-6-7-22-8-10-24(11-9-22)29(34)37-26-14-12-23(13-15-26)25(18-35-27(32)20(2)16-30)19-36-28(33)21(3)17-31/h22-26,30-31H,2-19H2,1H3
InChIKeyAUYPCFIWNFUBCO-UHFFFAOYSA-N
XLogP4.27
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710894
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[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-(hydroxymethyl)prop-2-enoate
CID 138529142
[3-[3-(hydroxymethyl)-2-oxobut-3-enoxy]-2-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411826
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529668
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984

Frequently Asked Questions

What is the IUPAC name of [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate (CID 134245378) is [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate is C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(OC(=O)C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is AUYPCFIWNFUBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O8/c1-4-5-6-7-22-8-10-24(11-9-22)29(34)37-26-14-12-23(13-15-26)25(18-35-27(32)20(2)16-30)19-36-28(33)21(3)17-31/h22-26,30-31H,2-19H2,1H3.
What are the key properties of [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 522.68 g/mol, XLogP of 4.27, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 134245378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).