ethane;2-methylidenehexanoic acid

C9H18O2 — CID 162072915

IUPACethane;2-methylidenehexanoic acid
SMILESC=C(CCCC)C(=O)O.CC
InChIInChI=1S/C7H12O2.C2H6/c1-3-4-5-6(2)7(8)9;1-2/h2-5H2,1H3,(H,8,9);1-2H3
InChIKeyZBIGKKOVYFWBQQ-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.84
Rot. Bonds4

About ethane;2-methylidenehexanoic acid

ethane;2-methylidenehexanoic acid (PubChem CID 162072915) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is ethane;2-methylidenehexanoic acid.

Molecular Properties

Compound Nameethane;2-methylidenehexanoic acid
PubChem CID162072915
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameethane;2-methylidenehexanoic acid
SMILESC=C(CCCC)C(=O)O.CC
InChIInChI=1S/C7H12O2.C2H6/c1-3-4-5-6(2)7(8)9;1-2/h2-5H2,1H3,(H,8,9);1-2H3
InChIKeyZBIGKKOVYFWBQQ-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;2-methylidenehexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylidenehexanoic acid;zinc
CID 174824467
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
5-(dioctylamino)-2-methylidenepentanoic acid
CID 22725816
2-methylidenepentanoic acid;hydrate
CID 88770361
2-methylidene-5-pentoxypentanoic acid
CID 87899269
2,11-dimethylidenedodecanedioic acid
CID 20542368
2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
CID 87469422
ethene;2-methylidenehexanoic acid;methyl prop-2-enoate
CID 173217851
4-(dihexylamino)-2-methylidenebutanoic acid
CID 54357423
7-(butylamino)-2-methylideneheptanoic acid
CID 88729465

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylidenehexanoic acid?
The IUPAC name of ethane;2-methylidenehexanoic acid (CID 162072915) is ethane;2-methylidenehexanoic acid.
What is the SMILES notation for ethane;2-methylidenehexanoic acid?
The canonical SMILES for ethane;2-methylidenehexanoic acid is C=C(CCCC)C(=O)O.CC.
What is the InChIKey of ethane;2-methylidenehexanoic acid?
The InChIKey is ZBIGKKOVYFWBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C2H6/c1-3-4-5-6(2)7(8)9;1-2/h2-5H2,1H3,(H,8,9);1-2H3.
What are the key properties of ethane;2-methylidenehexanoic acid?
ethane;2-methylidenehexanoic acid has a molecular weight of 158.24 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylidenehexanoic acid is sourced from PubChem (CID 162072915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).