[4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate

C29H42O8 — CID 142282152

IUPAC[4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(C)CO)c1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C29H42O8/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/h12-15,21-22,24-25,30-31H,2,4-11,16-19H2,1,3H3
InChIKeyZHEKIVKUCRKOGG-UHFFFAOYSA-N
MW518.65 g/mol
LogP4.33
Rot. Bonds15

About [4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate

[4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 142282152) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is [4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID142282152
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name[4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(C)CO)c1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C29H42O8/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/h12-15,21-22,24-25,30-31H,2,4-11,16-19H2,1,3H3
InChIKeyZHEKIVKUCRKOGG-UHFFFAOYSA-N
XLogP4.33
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245052
[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246807
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711126
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246665
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate
CID 139525163
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate (CID 142282152) is [4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 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-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is ZHEKIVKUCRKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O8/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/h12-15,21-22,24-25,30-31H,2,4-11,16-19H2,1,3H3.
What are the key properties of [4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate?
[4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 518.65 g/mol, XLogP of 4.33, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 142282152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).