3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid

C18H24O3 — CID 76908772

IUPAC3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid
SMILESCCC1CCCCC1OCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C18H24O3/c1-2-16-8-3-4-9-17(16)21-13-15-7-5-6-14(12-15)10-11-18(19)20/h5-7,10-12,16-17H,2-4,8-9,13H2,1H3,(H,19,20)
InChIKeyPUUIYZNTDYUMGK-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.27
Rot. Bonds6

About 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid

3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 76908772) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid
PubChem CID76908772
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid
SMILESCCC1CCCCC1OCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C18H24O3/c1-2-16-8-3-4-9-17(16)21-13-15-7-5-6-14(12-15)10-11-18(19)20/h5-7,10-12,16-17H,2-4,8-9,13H2,1H3,(H,19,20)
InChIKeyPUUIYZNTDYUMGK-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.27
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

3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid
CID 107881104
3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908588
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
4-[(2-ethylcyclohexyl)oxymethyl]-5-methylfuran-2-carboxylic acid
CID 62274302
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974929
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
CID 76908802
4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid
CID 63073948

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid (CID 76908772) is 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid is CCC1CCCCC1OCc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is PUUIYZNTDYUMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-16-8-3-4-9-17(16)21-13-15-7-5-6-14(12-15)10-11-18(19)20/h5-7,10-12,16-17H,2-4,8-9,13H2,1H3,(H,19,20).
What are the key properties of 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid?
3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).