9-oxododec-2-enal

C12H20O2 — CID 175604885

IUPAC9-oxododec-2-enal
SMILESCCCC(=O)CCCCCC=CC=O
InChIInChI=1S/C12H20O2/c1-2-9-12(14)10-7-5-3-4-6-8-11-13/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyCPYPPSKPTDOVOM-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.06
Rot. Bonds9

About 9-oxododec-2-enal

9-oxododec-2-enal (PubChem CID 175604885) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 9-oxododec-2-enal.

Molecular Properties

Compound Name9-oxododec-2-enal
PubChem CID175604885
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name9-oxododec-2-enal
SMILESCCCC(=O)CCCCCC=CC=O
InChIInChI=1S/C12H20O2/c1-2-9-12(14)10-7-5-3-4-6-8-11-13/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyCPYPPSKPTDOVOM-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-oxododec-2-enal
CID 175604866
(11Z)-tetradeca-11,13-dien-4-one
CID 141483115
(17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione
CID 146373935
tritriaconta-12,14-dien-5-one
CID 162922965
19-oxodocosanal
CID 54396259
(E)-triacont-15-ene-8,23-dione
CID 11849500
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
(E)-non-2-enal
CID 160680674
(E)-non-2-enal
CID 5283335
(E)-dec-2-enal
CID 5283345
tridecane-4,10-dione
CID 158766358
(Z)-11-oxoundec-9-enoic acid
CID 58659712

Frequently Asked Questions

What is the IUPAC name of 9-oxododec-2-enal?
The IUPAC name of 9-oxododec-2-enal (CID 175604885) is 9-oxododec-2-enal.
What is the SMILES notation for 9-oxododec-2-enal?
The canonical SMILES for 9-oxododec-2-enal is CCCC(=O)CCCCCC=CC=O.
What is the InChIKey of 9-oxododec-2-enal?
The InChIKey is CPYPPSKPTDOVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-9-12(14)10-7-5-3-4-6-8-11-13/h6,8,11H,2-5,7,9-10H2,1H3.
What are the key properties of 9-oxododec-2-enal?
9-oxododec-2-enal has a molecular weight of 196.29 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxododec-2-enal is sourced from PubChem (CID 175604885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).