2-oxododec-3-enoic acid

C12H20O3 — CID 150255849

IUPAC2-oxododec-3-enoic acid
SMILESCCCCCCCCC=CC(=O)C(=O)O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyGANOKURHLWMMKP-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.95
Rot. Bonds9

About 2-oxododec-3-enoic acid

2-oxododec-3-enoic acid (PubChem CID 150255849) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-oxododec-3-enoic acid.

Molecular Properties

Compound Name2-oxododec-3-enoic acid
PubChem CID150255849
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-oxododec-3-enoic acid
SMILESCCCCCCCCC=CC(=O)C(=O)O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyGANOKURHLWMMKP-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

undec-2-enoic acid
CID 519180
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
(E)-2-methylidenehexadec-3-enoic acid
CID 87166223
(2Z,4E)-2,3-dihydroxyoctadeca-2,4-dienoic acid
CID 134781459
(Z)-2-methylidenedodec-3-enoic acid
CID 88589048
carbonic acid;(Z)-octadec-9-ene
CID 87599003

Frequently Asked Questions

What is the IUPAC name of 2-oxododec-3-enoic acid?
The IUPAC name of 2-oxododec-3-enoic acid (CID 150255849) is 2-oxododec-3-enoic acid.
What is the SMILES notation for 2-oxododec-3-enoic acid?
The canonical SMILES for 2-oxododec-3-enoic acid is CCCCCCCCC=CC(=O)C(=O)O.
What is the InChIKey of 2-oxododec-3-enoic acid?
The InChIKey is GANOKURHLWMMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-oxododec-3-enoic acid?
2-oxododec-3-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxododec-3-enoic acid is sourced from PubChem (CID 150255849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).