3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid

C16H20O4 — CID 76898220

IUPAC3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCC2CCCC2)c1
InChIInChI=1S/C16H20O4/c1-19-14-8-6-13(7-9-16(17)18)15(10-14)20-11-12-4-2-3-5-12/h6-10,12H,2-5,11H2,1H3,(H,17,18)
InChIKeySBBGBBMQBMJONX-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.36
Rot. Bonds6

About 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid

3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 76898220) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID76898220
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCC2CCCC2)c1
InChIInChI=1S/C16H20O4/c1-19-14-8-6-13(7-9-16(17)18)15(10-14)20-11-12-4-2-3-5-12/h6-10,12H,2-5,11H2,1H3,(H,17,18)
InChIKeySBBGBBMQBMJONX-UHFFFAOYSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
3-[4-(cyclohexylmethoxy)-3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 141008558
ethyl (E)-3-[2-(cyclohexylmethoxy)-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 86617650
3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 68550789
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77100285
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597
(E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 115979059
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 175665845

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid (CID 76898220) is 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(OCC2CCCC2)c1.
What is the InChIKey of 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is SBBGBBMQBMJONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-19-14-8-6-13(7-9-16(17)18)15(10-14)20-11-12-4-2-3-5-12/h6-10,12H,2-5,11H2,1H3,(H,17,18).
What are the key properties of 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid?
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 76898220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).