2-[(2-methylphenyl)methyl]hex-4-enoic acid

C14H18O2 — CID 79421153

IUPAC2-[(2-methylphenyl)methyl]hex-4-enoic acid
SMILESCC=CCC(Cc1ccccc1C)C(=O)O
InChIInChI=1S/C14H18O2/c1-3-4-8-13(14(15)16)10-12-9-6-5-7-11(12)2/h3-7,9,13H,8,10H2,1-2H3,(H,15,16)
InChIKeyPOGAIPAZKFEWHS-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.20
Rot. Bonds5

About 2-[(2-methylphenyl)methyl]hex-4-enoic acid

2-[(2-methylphenyl)methyl]hex-4-enoic acid (PubChem CID 79421153) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]hex-4-enoic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]hex-4-enoic acid
PubChem CID79421153
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-[(2-methylphenyl)methyl]hex-4-enoic acid
SMILESCC=CCC(Cc1ccccc1C)C(=O)O
InChIInChI=1S/C14H18O2/c1-3-4-8-13(14(15)16)10-12-9-6-5-7-11(12)2/h3-7,9,13H,8,10H2,1-2H3,(H,15,16)
InChIKeyPOGAIPAZKFEWHS-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene
CID 143876602
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
2-[(2-methylphenyl)methyl]-3-pyridin-2-ylpropanoic acid
CID 79418895
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 106865391
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 65098146
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 102856635

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]hex-4-enoic acid?
The IUPAC name of 2-[(2-methylphenyl)methyl]hex-4-enoic acid (CID 79421153) is 2-[(2-methylphenyl)methyl]hex-4-enoic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]hex-4-enoic acid?
The canonical SMILES for 2-[(2-methylphenyl)methyl]hex-4-enoic acid is CC=CCC(Cc1ccccc1C)C(=O)O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]hex-4-enoic acid?
The InChIKey is POGAIPAZKFEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-8-13(14(15)16)10-12-9-6-5-7-11(12)2/h3-7,9,13H,8,10H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-methylphenyl)methyl]hex-4-enoic acid?
2-[(2-methylphenyl)methyl]hex-4-enoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]hex-4-enoic acid is sourced from PubChem (CID 79421153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).