11-oxotridec-12-enoic acid

C13H22O3 — CID 3032036

IUPAC11-oxotridec-12-enoic acid
SMILESC=CC(=O)CCCCCCCCCC(=O)O
InChIInChI=1S/C13H22O3/c1-2-12(14)10-8-6-4-3-5-7-9-11-13(15)16/h2H,1,3-11H2,(H,15,16)
InChIKeyPLLLCKHUXCJGIX-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.34
Rot. Bonds11

About 11-oxotridec-12-enoic acid

11-oxotridec-12-enoic acid (PubChem CID 3032036) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 11-oxotridec-12-enoic acid.

Molecular Properties

Compound Name11-oxotridec-12-enoic acid
PubChem CID3032036
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name11-oxotridec-12-enoic acid
SMILESC=CC(=O)CCCCCCCCCC(=O)O
InChIInChI=1S/C13H22O3/c1-2-12(14)10-8-6-4-3-5-7-9-11-13(15)16/h2H,1,3-11H2,(H,15,16)
InChIKeyPLLLCKHUXCJGIX-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decanedioic acid;prop-2-enoic acid
CID 87433899
buta-1,3-diene;decanedioic acid
CID 87614862
undeca-1,10-dien-3-one
CID 152625957
deca-1,9-dien-3-one
CID 21443589
tritriacont-1-en-3-one
CID 153436316
heptakis(decanedioic acid);ethene
CID 173236204
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
triacontanedioic acid
CID 5322010
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of 11-oxotridec-12-enoic acid?
The IUPAC name of 11-oxotridec-12-enoic acid (CID 3032036) is 11-oxotridec-12-enoic acid.
What is the SMILES notation for 11-oxotridec-12-enoic acid?
The canonical SMILES for 11-oxotridec-12-enoic acid is C=CC(=O)CCCCCCCCCC(=O)O.
What is the InChIKey of 11-oxotridec-12-enoic acid?
The InChIKey is PLLLCKHUXCJGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-12(14)10-8-6-4-3-5-7-9-11-13(15)16/h2H,1,3-11H2,(H,15,16).
What are the key properties of 11-oxotridec-12-enoic acid?
11-oxotridec-12-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxotridec-12-enoic acid is sourced from PubChem (CID 3032036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).