(E)-3-methyl-3-prop-2-enylhept-4-en-2-one

C11H18O — CID 20501773

IUPAC(E)-3-methyl-3-prop-2-enylhept-4-en-2-one
SMILESC=CCC(C)(/C=C/CC)C(C)=O
InChIInChI=1S/C11H18O/c1-5-7-9-11(4,8-6-2)10(3)12/h6-7,9H,2,5,8H2,1,3-4H3/b9-7+
InChIKeyLSEUSLDNRNIMNU-VQHVLOKHSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds5

About (E)-3-methyl-3-prop-2-enylhept-4-en-2-one

(E)-3-methyl-3-prop-2-enylhept-4-en-2-one (PubChem CID 20501773) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (E)-3-methyl-3-prop-2-enylhept-4-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-3-prop-2-enylhept-4-en-2-one
PubChem CID20501773
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(E)-3-methyl-3-prop-2-enylhept-4-en-2-one
SMILESC=CCC(C)(/C=C/CC)C(C)=O
InChIInChI=1S/C11H18O/c1-5-7-9-11(4,8-6-2)10(3)12/h6-7,9H,2,5,8H2,1,3-4H3/b9-7+
InChIKeyLSEUSLDNRNIMNU-VQHVLOKHSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-3-prop-2-enylhept-4-en-2-one?
The IUPAC name of (E)-3-methyl-3-prop-2-enylhept-4-en-2-one (CID 20501773) is (E)-3-methyl-3-prop-2-enylhept-4-en-2-one.
What is the SMILES notation for (E)-3-methyl-3-prop-2-enylhept-4-en-2-one?
The canonical SMILES for (E)-3-methyl-3-prop-2-enylhept-4-en-2-one is C=CCC(C)(/C=C/CC)C(C)=O.
What is the InChIKey of (E)-3-methyl-3-prop-2-enylhept-4-en-2-one?
The InChIKey is LSEUSLDNRNIMNU-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O/c1-5-7-9-11(4,8-6-2)10(3)12/h6-7,9H,2,5,8H2,1,3-4H3/b9-7+.
What are the key properties of (E)-3-methyl-3-prop-2-enylhept-4-en-2-one?
(E)-3-methyl-3-prop-2-enylhept-4-en-2-one has a molecular weight of 166.26 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-3-prop-2-enylhept-4-en-2-one is sourced from PubChem (CID 20501773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).