10-oxododec-2-enal

C12H20O2 — CID 175604866

IUPAC10-oxododec-2-enal
SMILESCCC(=O)CCCCCCC=CC=O
InChIInChI=1S/C12H20O2/c1-2-12(14)10-8-6-4-3-5-7-9-11-13/h7,9,11H,2-6,8,10H2,1H3
InChIKeyJNLZALMVGHEFEK-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.06
Rot. Bonds9

About 10-oxododec-2-enal

10-oxododec-2-enal (PubChem CID 175604866) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 10-oxododec-2-enal.

Molecular Properties

Compound Name10-oxododec-2-enal
PubChem CID175604866
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name10-oxododec-2-enal
SMILESCCC(=O)CCCCCCC=CC=O
InChIInChI=1S/C12H20O2/c1-2-12(14)10-8-6-4-3-5-7-9-11-13/h7,9,11H,2-6,8,10H2,1H3
InChIKeyJNLZALMVGHEFEK-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

9-oxododec-2-enal
CID 175604885
(E)-undec-9-en-3-one
CID 22074109
pentadec-10-en-3-one
CID 175973732
8-oxodecanal
CID 118225653
(Z)-11-oxoundec-9-enoic acid
CID 58659712
methyl (E)-10-oxodec-8-enoate
CID 5362752
(E)-non-2-enal
CID 5283335
(E)-dec-2-enal
CID 5283345
(E)-non-2-enal
CID 160680674
tritriaconta-12,14-dien-5-one
CID 162922965
deca-7,9-dien-3-one
CID 141369431
(E)-non-2-enal;oct-1-en-3-one
CID 140527205

Frequently Asked Questions

What is the IUPAC name of 10-oxododec-2-enal?
The IUPAC name of 10-oxododec-2-enal (CID 175604866) is 10-oxododec-2-enal.
What is the SMILES notation for 10-oxododec-2-enal?
The canonical SMILES for 10-oxododec-2-enal is CCC(=O)CCCCCCC=CC=O.
What is the InChIKey of 10-oxododec-2-enal?
The InChIKey is JNLZALMVGHEFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-12(14)10-8-6-4-3-5-7-9-11-13/h7,9,11H,2-6,8,10H2,1H3.
What are the key properties of 10-oxododec-2-enal?
10-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 10-oxododec-2-enal is sourced from PubChem (CID 175604866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).