octa-1,7-dien-4-one

C8H12O — CID 24975628

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

About octa-1,7-dien-4-one

octa-1,7-dien-4-one (PubChem CID 24975628) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is octa-1,7-dien-4-one.

Molecular Properties

Compound Nameocta-1,7-dien-4-one
PubChem CID24975628
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Nameocta-1,7-dien-4-one
SMILESC=CCCC(=O)CC=C
InChIInChI=1S/C8H12O/c1-3-5-7-8(9)6-4-2/h3-4H,1-2,5-7H2
InChIKeyRUFPMFACRFDZQB-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octa-1,7-dien-4-one?
The IUPAC name of octa-1,7-dien-4-one (CID 24975628) is octa-1,7-dien-4-one.
What is the SMILES notation for octa-1,7-dien-4-one?
The canonical SMILES for octa-1,7-dien-4-one is C=CCCC(=O)CC=C.
What is the InChIKey of octa-1,7-dien-4-one?
The InChIKey is RUFPMFACRFDZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-7-8(9)6-4-2/h3-4H,1-2,5-7H2.
What are the key properties of octa-1,7-dien-4-one?
octa-1,7-dien-4-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-4-one is sourced from PubChem (CID 24975628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).