6-methyl-3-prop-1-en-2-ylhept-5-en-2-one

C11H18O — CID 13244982

IUPAC6-methyl-3-prop-1-en-2-ylhept-5-en-2-one
SMILESC=C(C)C(CC=C(C)C)C(C)=O
InChIInChI=1S/C11H18O/c1-8(2)6-7-11(9(3)4)10(5)12/h6,11H,3,7H2,1-2,4-5H3
InChIKeyKGXRMGREKQQQPZ-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds4

About 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one

6-methyl-3-prop-1-en-2-ylhept-5-en-2-one (PubChem CID 13244982) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one.

Molecular Properties

Compound Name6-methyl-3-prop-1-en-2-ylhept-5-en-2-one
PubChem CID13244982
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name6-methyl-3-prop-1-en-2-ylhept-5-en-2-one
SMILESC=C(C)C(CC=C(C)C)C(C)=O
InChIInChI=1S/C11H18O/c1-8(2)6-7-11(9(3)4)10(5)12/h6,11H,3,7H2,1-2,4-5H3
InChIKeyKGXRMGREKQQQPZ-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-5-hepten-2-one
CID 9862
Geranylacetone
CID 1549778
Teprenone
CID 5282199
Nerylacetone
CID 1713001
6,10-Dimethylundeca-5,9-Dien-2-One
CID 19633
5-Methyl-2-hepten-4-one
CID 5362588
Farnesyl acetone
CID 1711945
5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-
CID 61206
6-Octen-3-one, 4,7-dimethyl-
CID 102844
6-Octen-3-one, 2,4,4,7-tetramethyl-
CID 9815427
5-Octen-2-one, 6-methyl-
CID 91135
(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one
CID 5318635

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one?
The IUPAC name of 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one (CID 13244982) is 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one.
What is the SMILES notation for 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one?
The canonical SMILES for 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one is C=C(C)C(CC=C(C)C)C(C)=O.
What is the InChIKey of 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one?
The InChIKey is KGXRMGREKQQQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8(2)6-7-11(9(3)4)10(5)12/h6,11H,3,7H2,1-2,4-5H3.
What are the key properties of 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one?
6-methyl-3-prop-1-en-2-ylhept-5-en-2-one has a molecular weight of 166.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-prop-1-en-2-ylhept-5-en-2-one is sourced from PubChem (CID 13244982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).