6-oxohept-2-enal

C7H10O2 — CID 57259374

IUPAC6-oxohept-2-enal
SMILESCC(=O)CCC=CC=O
InChIInChI=1S/C7H10O2/c1-7(9)5-3-2-4-6-8/h2,4,6H,3,5H2,1H3
InChIKeyOPUWJQUPRWWZSZ-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.11
Rot. Bonds4

About 6-oxohept-2-enal

6-oxohept-2-enal (PubChem CID 57259374) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 6-oxohept-2-enal.

Molecular Properties

Compound Name6-oxohept-2-enal
PubChem CID57259374
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name6-oxohept-2-enal
SMILESCC(=O)CCC=CC=O
InChIInChI=1S/C7H10O2/c1-7(9)5-3-2-4-6-8/h2,4,6H,3,5H2,1H3
InChIKeyOPUWJQUPRWWZSZ-UHFFFAOYSA-N
XLogP1.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methylhepta-2,6-dienal
CID 54465037
trideca-5,7,10,12-tetraen-2-one
CID 175909143
(Z)-7-bromohept-5-en-2-one
CID 131236745
8-oxoocta-4,6-dienoic acid
CID 71446452
(Z)-9-hydroxynon-5-en-2-one
CID 23261071
dec-5-en-2-one
CID 71363330
N,N-dimethylmethanamine;(E)-7-oxohept-5-enoic acid
CID 153402833
(E)-hex-2-enal
CID 158800846
methyl (E)-7-oxohept-5-enoate
CID 10920751
(Z)-6-oxohept-2-enenitrile
CID 45085163
(5Z,8Z,11E)-tetradeca-5,8,11-trien-2-one
CID 91747987
[diacetyloxy(5-oxopent-3-enyl)silyl] acetate
CID 87497068

Frequently Asked Questions

What is the IUPAC name of 6-oxohept-2-enal?
The IUPAC name of 6-oxohept-2-enal (CID 57259374) is 6-oxohept-2-enal.
What is the SMILES notation for 6-oxohept-2-enal?
The canonical SMILES for 6-oxohept-2-enal is CC(=O)CCC=CC=O.
What is the InChIKey of 6-oxohept-2-enal?
The InChIKey is OPUWJQUPRWWZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-7(9)5-3-2-4-6-8/h2,4,6H,3,5H2,1H3.
What are the key properties of 6-oxohept-2-enal?
6-oxohept-2-enal has a molecular weight of 126.15 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohept-2-enal is sourced from PubChem (CID 57259374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).