2-hexylidenepropanedioic acid

C9H14O4 — CID 21274064

IUPAC2-hexylidenepropanedioic acid
SMILESCCCCCC=C(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPCRVPORWZKGZGF-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.66
Rot. Bonds6

About 2-hexylidenepropanedioic acid

2-hexylidenepropanedioic acid (PubChem CID 21274064) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-hexylidenepropanedioic acid.

Molecular Properties

Compound Name2-hexylidenepropanedioic acid
PubChem CID21274064
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-hexylidenepropanedioic acid
SMILESCCCCCC=C(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPCRVPORWZKGZGF-UHFFFAOYSA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-hexylidenepropanedioic 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-nonadecylidenepropanedioic acid
CID 19832661
(Z)-2-hydroxyoct-2-enoic acid
CID 87585119
(Z)-2-(1-hydroxydec-1-enyl)but-2-enedioic acid
CID 175436031
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
(Z)-2-chlorooct-2-enoic acid
CID 101279333
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octadecylidenebutanedioic acid
CID 141239026
2-hydroxyicosa-2,14-dienoic acid
CID 174406784

Frequently Asked Questions

What is the IUPAC name of 2-hexylidenepropanedioic acid?
The IUPAC name of 2-hexylidenepropanedioic acid (CID 21274064) is 2-hexylidenepropanedioic acid.
What is the SMILES notation for 2-hexylidenepropanedioic acid?
The canonical SMILES for 2-hexylidenepropanedioic acid is CCCCCC=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-hexylidenepropanedioic acid?
The InChIKey is PCRVPORWZKGZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-hexylidenepropanedioic acid?
2-hexylidenepropanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylidenepropanedioic acid is sourced from PubChem (CID 21274064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).