hept-1-en-3-one

C7H12O — CID 520420

IUPAChept-1-en-3-one
SMILESC=CC(=O)CCCC
InChIInChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyOYLCUJRJCUXQBQ-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.93
Rot. Bonds4

About hept-1-en-3-one

hept-1-en-3-one (PubChem CID 520420) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is hept-1-en-3-one.

Molecular Properties

Compound Namehept-1-en-3-one
PubChem CID520420
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Namehept-1-en-3-one
SMILESC=CC(=O)CCCC
InChIInChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyOYLCUJRJCUXQBQ-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.93
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 hept-1-en-3-one?
The IUPAC name of hept-1-en-3-one (CID 520420) is hept-1-en-3-one.
What is the SMILES notation for hept-1-en-3-one?
The canonical SMILES for hept-1-en-3-one is C=CC(=O)CCCC.
What is the InChIKey of hept-1-en-3-one?
The InChIKey is OYLCUJRJCUXQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3.
What are the key properties of hept-1-en-3-one?
hept-1-en-3-one has a molecular weight of 112.17 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-3-one is sourced from PubChem (CID 520420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).