2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid

C20H28O3 — CID 67788815

IUPAC2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid
SMILESCCCC=C(C(=O)O)C1CCC(c2ccc(OCC)cc2)CC1
InChIInChI=1S/C20H28O3/c1-3-5-6-19(20(21)22)17-9-7-15(8-10-17)16-11-13-18(14-12-16)23-4-2/h6,11-15,17H,3-5,7-10H2,1-2H3,(H,21,22)
InChIKeyYGIROWFCJIYHFG-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.17
Rot. Bonds7

About 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid

2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid (PubChem CID 67788815) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid
PubChem CID67788815
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid
SMILESCCCC=C(C(=O)O)C1CCC(c2ccc(OCC)cc2)CC1
InChIInChI=1S/C20H28O3/c1-3-5-6-19(20(21)22)17-9-7-15(8-10-17)16-11-13-18(14-12-16)23-4-2/h6,11-15,17H,3-5,7-10H2,1-2H3,(H,21,22)
InChIKeyYGIROWFCJIYHFG-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid
CID 67643112
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
1-(4-deuterio-4-propylcyclohexyl)-4-ethoxybenzene
CID 22857790
1-[(E)-1,2-difluoro-2-[4-(4-methylcyclohexyl)phenyl]ethenyl]-4-ethoxybenzene
CID 139790644
1-(4-cyclohexylcyclohexyl)-4-ethoxybenzene
CID 57277753
4-(4-ethoxyphenyl)piperidine
CID 21495191
2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde
CID 54438222
4-(4-ethoxyphenyl)cyclohexene-1-carboxylic acid
CID 82295233
5-(4-ethoxyphenyl)-2-propylcyclohexan-1-one
CID 2838181
4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 131973799
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid?
The IUPAC name of 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid (CID 67788815) is 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid is CCCC=C(C(=O)O)C1CCC(c2ccc(OCC)cc2)CC1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid?
The InChIKey is YGIROWFCJIYHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-3-5-6-19(20(21)22)17-9-7-15(8-10-17)16-11-13-18(14-12-16)23-4-2/h6,11-15,17H,3-5,7-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid?
2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid has a molecular weight of 316.44 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)cyclohexyl]hex-2-enoic acid is sourced from PubChem (CID 67788815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).