2-methylidenepentanoic acid;hydrate

C6H12O3 — CID 88770361

IUPAC2-methylidenepentanoic acid;hydrate
SMILESC=C(CCC)C(=O)O.O
InChIInChI=1S/C6H10O2.H2O/c1-3-4-5(2)6(7)8;/h2-4H2,1H3,(H,7,8);1H2
InChIKeyLXSVHINRVXJLQF-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.60
Rot. Bonds3

About 2-methylidenepentanoic acid;hydrate

2-methylidenepentanoic acid;hydrate (PubChem CID 88770361) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2-methylidenepentanoic acid;hydrate.

Molecular Properties

Compound Name2-methylidenepentanoic acid;hydrate
PubChem CID88770361
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name2-methylidenepentanoic acid;hydrate
SMILESC=C(CCC)C(=O)O.O
InChIInChI=1S/C6H10O2.H2O/c1-3-4-5(2)6(7)8;/h2-4H2,1H3,(H,7,8);1H2
InChIKeyLXSVHINRVXJLQF-UHFFFAOYSA-N
XLogP0.60
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride
CID 173194624
2-methylidenehexanoic acid;zinc
CID 174824467
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
4,5-dimethylideneoctane
CID 13294231
4-methylideneheptan-3-one
CID 13485259
dibutyl hydrogen phosphate;2-methylidenepentanoic acid
CID 87204754
5-hydroxy-2-methylidenehex-5-enoic acid
CID 87089770
N,N-dimethyl-1-phenylmethanamine;2-methylidenepentanoic acid
CID 173041614
2,11-dimethylidenedodecanedioic acid
CID 20542368

Frequently Asked Questions

What is the IUPAC name of 2-methylidenepentanoic acid;hydrate?
The IUPAC name of 2-methylidenepentanoic acid;hydrate (CID 88770361) is 2-methylidenepentanoic acid;hydrate.
What is the SMILES notation for 2-methylidenepentanoic acid;hydrate?
The canonical SMILES for 2-methylidenepentanoic acid;hydrate is C=C(CCC)C(=O)O.O.
What is the InChIKey of 2-methylidenepentanoic acid;hydrate?
The InChIKey is LXSVHINRVXJLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.H2O/c1-3-4-5(2)6(7)8;/h2-4H2,1H3,(H,7,8);1H2.
What are the key properties of 2-methylidenepentanoic acid;hydrate?
2-methylidenepentanoic acid;hydrate has a molecular weight of 132.16 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepentanoic acid;hydrate is sourced from PubChem (CID 88770361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).