hepta-1,2-dien-4-one

C7H10O — CID 20547173

IUPAChepta-1,2-dien-4-one
SMILESC=C=CC(=O)CCC
InChIInChI=1S/C7H10O/c1-3-5-7(8)6-4-2/h5H,1,4,6H2,2H3
InChIKeyPETVJZAKMDVLKB-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.70
Rot. Bonds3

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

hepta-1,2-dien-4-one (PubChem CID 20547173) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is hepta-1,2-dien-4-one.

Molecular Properties

Compound Namehepta-1,2-dien-4-one
PubChem CID20547173
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Namehepta-1,2-dien-4-one
SMILESC=C=CC(=O)CCC
InChIInChI=1S/C7H10O/c1-3-5-7(8)6-4-2/h5H,1,4,6H2,2H3
InChIKeyPETVJZAKMDVLKB-UHFFFAOYSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of hepta-1,2-dien-4-one?
The IUPAC name of hepta-1,2-dien-4-one (CID 20547173) is hepta-1,2-dien-4-one.
What is the SMILES notation for hepta-1,2-dien-4-one?
The canonical SMILES for hepta-1,2-dien-4-one is C=C=CC(=O)CCC.
What is the InChIKey of hepta-1,2-dien-4-one?
The InChIKey is PETVJZAKMDVLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-3-5-7(8)6-4-2/h5H,1,4,6H2,2H3.
What are the key properties of hepta-1,2-dien-4-one?
hepta-1,2-dien-4-one has a molecular weight of 110.16 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,2-dien-4-one is sourced from PubChem (CID 20547173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).