2-benzyl-4-propoxybutanoic acid

C14H20O3 — CID 106454836

IUPAC2-benzyl-4-propoxybutanoic acid
SMILESCCCOCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3/c1-2-9-17-10-8-13(14(15)16)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,15,16)
InChIKeyQRJMLNIZMGGTQC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.75
Rot. Bonds8

About 2-benzyl-4-propoxybutanoic acid

2-benzyl-4-propoxybutanoic acid (PubChem CID 106454836) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-benzyl-4-propoxybutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-propoxybutanoic acid
PubChem CID106454836
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-benzyl-4-propoxybutanoic acid
SMILESCCCOCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3/c1-2-9-17-10-8-13(14(15)16)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,15,16)
InChIKeyQRJMLNIZMGGTQC-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
CID 106454854
1-phenyl-4-propoxybutan-2-ol
CID 105076516
2-benzyldodecanoic acid
CID 14250629
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
N-methyl-1-phenyl-4-propoxybutan-2-amine
CID 105084507
2-benzyl-4-methylheptanoic acid
CID 62266775
4-amino-2-benzylbutanoic acid
CID 16679765
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
CID 79418950
2-(aminomethyl)-3-phenyl-N-(3-propoxypropyl)propanamide
CID 82940849
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-propoxybutanoic acid?
The IUPAC name of 2-benzyl-4-propoxybutanoic acid (CID 106454836) is 2-benzyl-4-propoxybutanoic acid.
What is the SMILES notation for 2-benzyl-4-propoxybutanoic acid?
The canonical SMILES for 2-benzyl-4-propoxybutanoic acid is CCCOCCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-propoxybutanoic acid?
The InChIKey is QRJMLNIZMGGTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-9-17-10-8-13(14(15)16)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,15,16).
What are the key properties of 2-benzyl-4-propoxybutanoic acid?
2-benzyl-4-propoxybutanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-propoxybutanoic acid is sourced from PubChem (CID 106454836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).