2-but-1-en-2-yl-5-methylbenzoic acid

C12H14O2 — CID 124704761

IUPAC2-but-1-en-2-yl-5-methylbenzoic acid
SMILESC=C(CC)c1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H14O2/c1-4-9(3)10-6-5-8(2)7-11(10)12(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyZNRVXWKXCSABGN-UHFFFAOYSA-N
MW190.24 g/mol
LogP3.12
Rot. Bonds3

About 2-but-1-en-2-yl-5-methylbenzoic acid

2-but-1-en-2-yl-5-methylbenzoic acid (PubChem CID 124704761) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-but-1-en-2-yl-5-methylbenzoic acid.

Molecular Properties

Compound Name2-but-1-en-2-yl-5-methylbenzoic acid
PubChem CID124704761
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-but-1-en-2-yl-5-methylbenzoic acid
SMILESC=C(CC)c1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H14O2/c1-4-9(3)10-6-5-8(2)7-11(10)12(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyZNRVXWKXCSABGN-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-but-1-en-2-yl-4-methylphenol
CID 142975945
2-ethyl-4-methylbenzoic acid
CID 19886963
1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane
CID 153404685
2-(2,2-dimethylpropyl)-4-methylbenzoic acid
CID 71272383
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-iodo-4-methylbenzoic acid
CID 4285392
2-carboxy-5-methylphenolate
CID 54675829
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
2-[ethyl(methyl)amino]-4-methylbenzoic acid
CID 62703009
3-(5-methyl-2-propylphenyl)but-3-enoic acid
CID 123682201
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-yl-5-methylbenzoic acid?
The IUPAC name of 2-but-1-en-2-yl-5-methylbenzoic acid (CID 124704761) is 2-but-1-en-2-yl-5-methylbenzoic acid.
What is the SMILES notation for 2-but-1-en-2-yl-5-methylbenzoic acid?
The canonical SMILES for 2-but-1-en-2-yl-5-methylbenzoic acid is C=C(CC)c1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-but-1-en-2-yl-5-methylbenzoic acid?
The InChIKey is ZNRVXWKXCSABGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-4-9(3)10-6-5-8(2)7-11(10)12(13)14/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-but-1-en-2-yl-5-methylbenzoic acid?
2-but-1-en-2-yl-5-methylbenzoic acid has a molecular weight of 190.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yl-5-methylbenzoic acid is sourced from PubChem (CID 124704761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).