[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C31H46O4 — CID 176858001

IUPAC[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(/C=C/C(=O)OC(C)(C)C)cc3)CC2)CC1
InChIInChI=1S/C31H46O4/c1-5-6-7-8-23-9-14-25(15-10-23)26-16-18-27(19-17-26)30(33)34-28-20-11-24(12-21-28)13-22-29(32)35-31(2,3)4/h11-13,20-23,25-27H,5-10,14-19H2,1-4H3/b22-13+
InChIKeyHXYDTRVVMNCPDU-LPYMAVHISA-N
MW482.71 g/mol
LogP8.14
Rot. Bonds9

About [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 176858001) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID176858001
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(/C=C/C(=O)OC(C)(C)C)cc3)CC2)CC1
InChIInChI=1S/C31H46O4/c1-5-6-7-8-23-9-14-25(15-10-23)26-16-18-27(19-17-26)30(33)34-28-20-11-24(12-21-28)13-22-29(32)35-31(2,3)4/h11-13,20-23,25-27H,5-10,14-19H2,1-4H3/b22-13+
InChIKeyHXYDTRVVMNCPDU-LPYMAVHISA-N
XLogP8.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858013
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 176858001) is [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(/C=C/C(=O)OC(C)(C)C)cc3)CC2)CC1.
What is the InChIKey of [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is HXYDTRVVMNCPDU-LPYMAVHISA-N. The full InChI is InChI=1S/C31H46O4/c1-5-6-7-8-23-9-14-25(15-10-23)26-16-18-27(19-17-26)30(33)34-28-20-11-24(12-21-28)13-22-29(32)35-31(2,3)4/h11-13,20-23,25-27H,5-10,14-19H2,1-4H3/b22-13+.
What are the key properties of [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 482.71 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 176858001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).