[4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate

C23H32O3 — CID 54226465

IUPAC[4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(C2CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C23H32O3/c1-3-4-23(24)26-22-15-11-20(12-16-22)18-7-5-17(6-8-18)19-9-13-21(25-2)14-10-19/h3-4,9-10,13-14,17-18,20,22H,5-8,11-12,15-16H2,1-2H3
InChIKeyQGFABFFPAMBEPP-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.65
Rot. Bonds5

About [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate

[4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate (PubChem CID 54226465) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate
PubChem CID54226465
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name[4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(C2CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C23H32O3/c1-3-4-23(24)26-22-15-11-20(12-16-22)18-7-5-17(6-8-18)19-9-13-21(25-2)14-10-19/h3-4,9-10,13-14,17-18,20,22H,5-8,11-12,15-16H2,1-2H3
InChIKeyQGFABFFPAMBEPP-UHFFFAOYSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
CID 54231176
[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
CID 54313205
[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate
CID 57317153
1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 123745381
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate
CID 54097334
(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
CID 18658290
1-methoxy-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]benzene;molecular hydrogen
CID 160964555
2-(4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385090
4-but-2-enoyloxycyclohexane-1-carboxylic acid
CID 67789284
[8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 145451136
[4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658334

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate?
The IUPAC name of [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate (CID 54226465) is [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate.
What is the SMILES notation for [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate?
The canonical SMILES for [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate is CC=CC(=O)OC1CCC(C2CCC(c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate?
The InChIKey is QGFABFFPAMBEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-3-4-23(24)26-22-15-11-20(12-16-22)18-7-5-17(6-8-18)19-9-13-21(25-2)14-10-19/h3-4,9-10,13-14,17-18,20,22H,5-8,11-12,15-16H2,1-2H3.
What are the key properties of [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate?
[4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate has a molecular weight of 356.51 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate is sourced from PubChem (CID 54226465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).