ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene

C13H20O3 — CID 143312363

IUPACethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene
SMILESC=CC.CC.Cc1c(O)cccc1C(=O)O
InChIInChI=1S/C8H8O3.C3H6.C2H6/c1-5-6(8(10)11)3-2-4-7(5)9;1-3-2;1-2/h2-4,9H,1H3,(H,10,11);3H,1H2,2H3;1-2H3
InChIKeyLTTYBASAMUSFGH-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.62
Rot. Bonds1

About ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene

ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene (PubChem CID 143312363) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene.

Molecular Properties

Compound Nameethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene
PubChem CID143312363
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene
SMILESC=CC.CC.Cc1c(O)cccc1C(=O)O
InChIInChI=1S/C8H8O3.C3H6.C2H6/c1-5-6(8(10)11)3-2-4-7(5)9;1-3-2;1-2/h2-4,9H,1H3,(H,10,11);3H,1H2,2H3;1-2H3
InChIKeyLTTYBASAMUSFGH-UHFFFAOYSA-N
XLogP3.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-hydroxy-2-(trideuteriomethyl)benzoic acid
CID 45039463
2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid
CID 117278222
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
3-hydroxy-2-methylbenzoyl bromide
CID 141077853
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 174610230
2-hydroxybenzoic acid;bis(yttrium)
CID 20697161
2-ethenoxycarbonyl-3-hydroxybenzoic acid
CID 54475274

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene?
The IUPAC name of ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene (CID 143312363) is ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene.
What is the SMILES notation for ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene?
The canonical SMILES for ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene is C=CC.CC.Cc1c(O)cccc1C(=O)O.
What is the InChIKey of ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene?
The InChIKey is LTTYBASAMUSFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C3H6.C2H6/c1-5-6(8(10)11)3-2-4-7(5)9;1-3-2;1-2/h2-4,9H,1H3,(H,10,11);3H,1H2,2H3;1-2H3.
What are the key properties of ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene?
ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene has a molecular weight of 224.30 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene is sourced from PubChem (CID 143312363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).