3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid

C17H22O3 — CID 76942603

IUPAC3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(COCC2CCCCC2)c1
InChIInChI=1S/C17H22O3/c18-17(19)10-9-14-7-4-8-16(11-14)13-20-12-15-5-2-1-3-6-15/h4,7-11,15H,1-3,5-6,12-13H2,(H,18,19)
InChIKeyNBGUWIGHOPTNGD-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.88
Rot. Bonds6

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

3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 76942603) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
PubChem CID76942603
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(COCC2CCCCC2)c1
InChIInChI=1S/C17H22O3/c18-17(19)10-9-14-7-4-8-16(11-14)13-20-12-15-5-2-1-3-6-15/h4,7-11,15H,1-3,5-6,12-13H2,(H,18,19)
InChIKeyNBGUWIGHOPTNGD-UHFFFAOYSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.88
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-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
CID 76942593
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid
CID 76908772
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
[3-(cyclopentylmethoxymethyl)phenyl]methanamine
CID 66324298
4-(cyclohexylmethoxymethyl)-2-fluorobenzoic acid
CID 106698414
3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908588
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid (CID 76942603) is 3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(COCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is NBGUWIGHOPTNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c18-17(19)10-9-14-7-4-8-16(11-14)13-20-12-15-5-2-1-3-6-15/h4,7-11,15H,1-3,5-6,12-13H2,(H,18,19).
What are the key properties of 3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid?
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76942603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).