2-but-1-enylbenzoic acid

C11H12O2 — CID 66860810

IUPAC2-but-1-enylbenzoic acid
SMILESCCC=Cc1ccccc1C(=O)O
InChIInChI=1S/C11H12O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h3-8H,2H2,1H3,(H,12,13)
InChIKeyBJSCUSUXKKJLLO-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.81
Rot. Bonds3

About 2-but-1-enylbenzoic acid

2-but-1-enylbenzoic acid (PubChem CID 66860810) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-but-1-enylbenzoic acid.

Molecular Properties

Compound Name2-but-1-enylbenzoic acid
PubChem CID66860810
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-but-1-enylbenzoic acid
SMILESCCC=Cc1ccccc1C(=O)O
InChIInChI=1S/C11H12O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h3-8H,2H2,1H3,(H,12,13)
InChIKeyBJSCUSUXKKJLLO-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
2-hept-1-enylbenzoic acid
CID 70379014
1,2-bis(but-1-enyl)benzene
CID 140975855
phthalic acid;propanal
CID 160555514
(2-but-1-enylphenyl)carbamic acid
CID 163942827
2-hydroxybenzoic acid;(E)-pent-2-ene
CID 118482881
1-[2-(3-aminoprop-1-enyl)phenyl]ethanone
CID 169463496
(Z)-hex-3-en-1-ol;2-hydroxybenzoic acid
CID 174957389
2-[(1E)-buta-1,3-dienyl]benzoic acid
CID 20520746
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
2-[2-[(E)-but-1-enyl]phenoxy]acetic acid
CID 5354871
2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid
CID 125476108

Frequently Asked Questions

What is the IUPAC name of 2-but-1-enylbenzoic acid?
The IUPAC name of 2-but-1-enylbenzoic acid (CID 66860810) is 2-but-1-enylbenzoic acid.
What is the SMILES notation for 2-but-1-enylbenzoic acid?
The canonical SMILES for 2-but-1-enylbenzoic acid is CCC=Cc1ccccc1C(=O)O.
What is the InChIKey of 2-but-1-enylbenzoic acid?
The InChIKey is BJSCUSUXKKJLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h3-8H,2H2,1H3,(H,12,13).
What are the key properties of 2-but-1-enylbenzoic acid?
2-but-1-enylbenzoic acid has a molecular weight of 176.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enylbenzoic acid is sourced from PubChem (CID 66860810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).