octa-1,2-dien-4-one

C8H12O — CID 11194330

IUPACocta-1,2-dien-4-one
SMILESC=C=CC(=O)CCCC
InChIInChI=1S/C8H12O/c1-3-5-7-8(9)6-4-2/h6H,2-3,5,7H2,1H3
InChIKeyWNDHORQLQZIBAI-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.09
Rot. Bonds4

About octa-1,2-dien-4-one

octa-1,2-dien-4-one (PubChem CID 11194330) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is octa-1,2-dien-4-one.

Molecular Properties

Compound Nameocta-1,2-dien-4-one
PubChem CID11194330
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Nameocta-1,2-dien-4-one
SMILESC=C=CC(=O)CCCC
InChIInChI=1S/C8H12O/c1-3-5-7-8(9)6-4-2/h6H,2-3,5,7H2,1H3
InChIKeyWNDHORQLQZIBAI-UHFFFAOYSA-N
XLogP2.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 29838
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CID 91395585
1,1,2-trideuteriooct-1-en-3-one
CID 100991457
3-ethylnon-3-en-5-one
CID 14567344
nonadec-1-en-3-one
CID 3326465
non-3-ene-2,5-dione
CID 71327386
tritriacont-1-en-3-one
CID 153436316
(Z)-9,9-dimethyl-8-methylidenedec-6-en-5-one
CID 91607880
N-(2-cyanopropan-2-yl)pentanamide
CID 60966959
2-(pentanoylamino)prop-2-enoic acid
CID 87954179
ethene;hexan-2-one
CID 88765599

Frequently Asked Questions

What is the IUPAC name of octa-1,2-dien-4-one?
The IUPAC name of octa-1,2-dien-4-one (CID 11194330) is octa-1,2-dien-4-one.
What is the SMILES notation for octa-1,2-dien-4-one?
The canonical SMILES for octa-1,2-dien-4-one is C=C=CC(=O)CCCC.
What is the InChIKey of octa-1,2-dien-4-one?
The InChIKey is WNDHORQLQZIBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-7-8(9)6-4-2/h6H,2-3,5,7H2,1H3.
What are the key properties of octa-1,2-dien-4-one?
octa-1,2-dien-4-one has a molecular weight of 124.18 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,2-dien-4-one is sourced from PubChem (CID 11194330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).