2-(oxomethylidene)tridecanedioic acid

C14H22O5 — CID 176539376

IUPAC2-(oxomethylidene)tridecanedioic acid
SMILESO=C=C(CCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C14H22O5/c15-11-12(14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h1-10H2,(H,16,17)(H,18,19)
InChIKeyCJEVHDCKMJIJGP-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.81
Rot. Bonds12

About 2-(oxomethylidene)tridecanedioic acid

2-(oxomethylidene)tridecanedioic acid (PubChem CID 176539376) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(oxomethylidene)tridecanedioic acid.

Molecular Properties

Compound Name2-(oxomethylidene)tridecanedioic acid
PubChem CID176539376
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-(oxomethylidene)tridecanedioic acid
SMILESO=C=C(CCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C14H22O5/c15-11-12(14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h1-10H2,(H,16,17)(H,18,19)
InChIKeyCJEVHDCKMJIJGP-UHFFFAOYSA-N
XLogP2.81
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(oxomethylidene)tridecanedioic 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

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid
CID 22415349
heptanedioic acid;2-hydroxyacetic acid
CID 162181382
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylidene)tridecanedioic acid?
The IUPAC name of 2-(oxomethylidene)tridecanedioic acid (CID 176539376) is 2-(oxomethylidene)tridecanedioic acid.
What is the SMILES notation for 2-(oxomethylidene)tridecanedioic acid?
The canonical SMILES for 2-(oxomethylidene)tridecanedioic acid is O=C=C(CCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(oxomethylidene)tridecanedioic acid?
The InChIKey is CJEVHDCKMJIJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c15-11-12(14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h1-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-(oxomethylidene)tridecanedioic acid?
2-(oxomethylidene)tridecanedioic acid has a molecular weight of 270.32 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylidene)tridecanedioic acid is sourced from PubChem (CID 176539376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).