2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid

C14H18O3 — CID 79419135

IUPAC2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
SMILESC=C(C)CC(Cc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C14H18O3/c1-10(2)7-12(14(15)16)8-11-5-4-6-13(9-11)17-3/h4-6,9,12H,1,7-8H2,2-3H3,(H,15,16)
InChIKeyWSKQDAHPJKMVMR-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.90
Rot. Bonds6

About 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid

2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid (PubChem CID 79419135) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
PubChem CID79419135
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
SMILESC=C(C)CC(Cc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C14H18O3/c1-10(2)7-12(14(15)16)8-11-5-4-6-13(9-11)17-3/h4-6,9,12H,1,7-8H2,2-3H3,(H,15,16)
InChIKeyWSKQDAHPJKMVMR-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 114188864
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
CID 112513556
2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793231
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid (CID 79419135) is 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid is C=C(C)CC(Cc1cccc(OC)c1)C(=O)O.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
The InChIKey is WSKQDAHPJKMVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)7-12(14(15)16)8-11-5-4-6-13(9-11)17-3/h4-6,9,12H,1,7-8H2,2-3H3,(H,15,16).
What are the key properties of 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid is sourced from PubChem (CID 79419135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).