octa-1,7-dien-3-one

C8H12O — CID 11804752

IUPACocta-1,7-dien-3-one
SMILESC=CCCCC(=O)C=C
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h3-4H,1-2,5-7H2
InChIKeyNYVQBQSUDYSKAM-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds5

About octa-1,7-dien-3-one

octa-1,7-dien-3-one (PubChem CID 11804752) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is octa-1,7-dien-3-one.

Molecular Properties

Compound Nameocta-1,7-dien-3-one
PubChem CID11804752
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Nameocta-1,7-dien-3-one
SMILESC=CCCCC(=O)C=C
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h3-4H,1-2,5-7H2
InChIKeyNYVQBQSUDYSKAM-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Octen-3-one
CID 61346
2-Octen-4-one
CID 5365891
7-Octen-2-one
CID 19315
2-Methyl-6-methylideneocta-1,7-dien-3-one
CID 93231
1-Hepten-3-one
CID 520420
5-Methyl-3-methylidenehex-5-en-2-one
CID 103953
Nona-1,8-dien-5-one
CID 11083958
1,13-Tetradecadien-3-one
CID 337818
Oct-7-en-4-one
CID 11412381
(Z)-oct-2-en-4-one
CID 12409825
(2E)-oct-2-en-4-one
CID 521196
1-Octen-4-one
CID 5149959

Frequently Asked Questions

What is the IUPAC name of octa-1,7-dien-3-one?
The IUPAC name of octa-1,7-dien-3-one (CID 11804752) is octa-1,7-dien-3-one.
What is the SMILES notation for octa-1,7-dien-3-one?
The canonical SMILES for octa-1,7-dien-3-one is C=CCCCC(=O)C=C.
What is the InChIKey of octa-1,7-dien-3-one?
The InChIKey is NYVQBQSUDYSKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h3-4H,1-2,5-7H2.
What are the key properties of octa-1,7-dien-3-one?
octa-1,7-dien-3-one has a molecular weight of 124.18 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,7-dien-3-one is sourced from PubChem (CID 11804752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).