2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid

C14H18O2 — CID 177029135

IUPAC2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid
SMILESC/C=C(/C)c1cccc(C(C)C(=O)O)c1C
InChIInChI=1S/C14H18O2/c1-5-9(2)12-7-6-8-13(10(12)3)11(4)14(15)16/h5-8,11H,1-4H3,(H,15,16)/b9-5-
InChIKeyAIIQLNBWMMIDGY-UITAMQMPSA-N
MW218.30 g/mol
LogP3.61
Rot. Bonds3

About 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid

2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid (PubChem CID 177029135) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid
PubChem CID177029135
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid
SMILESC/C=C(/C)c1cccc(C(C)C(=O)O)c1C
InChIInChI=1S/C14H18O2/c1-5-9(2)12-7-6-8-13(10(12)3)11(4)14(15)16/h5-8,11H,1-4H3,(H,15,16)/b9-5-
InChIKeyAIIQLNBWMMIDGY-UITAMQMPSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
2-[3-(benzylamino)-2-methylphenyl]propanoic acid
CID 19764564
1-[3-(difluoromethyl)-2-methylphenyl]ethanone
CID 138750714
2-[3-(4-hydroxyphenyl)-2-methylphenyl]propanoic acid
CID 67119213
2-[2-(2-bromoacetyl)phenyl]propanoic acid
CID 87997293
(2-methyl-3-propan-2-ylphenyl)-phenylmethanone
CID 123852812
3-(2-acetylphenyl)butan-2-one
CID 171562891
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
2-[3-(difluoromethyl)-2-fluorophenyl]propanoic acid
CID 165489779
2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid
CID 68528667
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid?
The IUPAC name of 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid (CID 177029135) is 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid is C/C=C(/C)c1cccc(C(C)C(=O)O)c1C.
What is the InChIKey of 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid?
The InChIKey is AIIQLNBWMMIDGY-UITAMQMPSA-N. The full InChI is InChI=1S/C14H18O2/c1-5-9(2)12-7-6-8-13(10(12)3)11(4)14(15)16/h5-8,11H,1-4H3,(H,15,16)/b9-5-.
What are the key properties of 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid?
2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 177029135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).