5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one

C12H20O — CID 23341732

IUPAC5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one
SMILESC=C(C)C(CC(C)=C(C)C)C(C)=O
InChIInChI=1S/C12H20O/c1-8(2)10(5)7-12(9(3)4)11(6)13/h12H,3,7H2,1-2,4-6H3
InChIKeyUFBKHCKACNHUDB-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds4

About 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one

5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one (PubChem CID 23341732) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one.

Molecular Properties

Compound Name5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one
PubChem CID23341732
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one
SMILESC=C(C)C(CC(C)=C(C)C)C(C)=O
InChIInChI=1S/C12H20O/c1-8(2)10(5)7-12(9(3)4)11(6)13/h12H,3,7H2,1-2,4-6H3
InChIKeyUFBKHCKACNHUDB-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
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 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one?
The IUPAC name of 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one (CID 23341732) is 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one.
What is the SMILES notation for 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one?
The canonical SMILES for 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one is C=C(C)C(CC(C)=C(C)C)C(C)=O.
What is the InChIKey of 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one?
The InChIKey is UFBKHCKACNHUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-8(2)10(5)7-12(9(3)4)11(6)13/h12H,3,7H2,1-2,4-6H3.
What are the key properties of 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one?
5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-prop-1-en-2-ylhept-5-en-2-one is sourced from PubChem (CID 23341732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).