(E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one

C12H20O — CID 20501735

IUPAC(E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one
SMILESC/C=C/CC(/C=C/C)(CC)C(C)=O
InChIInChI=1S/C12H20O/c1-5-8-10-12(7-3,9-6-2)11(4)13/h5-6,8-9H,7,10H2,1-4H3/b8-5+,9-6+
InChIKeyQHVGVWHIRPHYCR-XVYDYJIPSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds5

About (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one

(E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one (PubChem CID 20501735) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one.

Molecular Properties

Compound Name(E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one
PubChem CID20501735
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one
SMILESC/C=C/CC(/C=C/C)(CC)C(C)=O
InChIInChI=1S/C12H20O/c1-5-8-10-12(7-3,9-6-2)11(4)13/h5-6,8-9H,7,10H2,1-4H3/b8-5+,9-6+
InChIKeyQHVGVWHIRPHYCR-XVYDYJIPSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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 (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one?
The IUPAC name of (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one (CID 20501735) is (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one.
What is the SMILES notation for (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one?
The canonical SMILES for (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one is C/C=C/CC(/C=C/C)(CC)C(C)=O.
What is the InChIKey of (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one?
The InChIKey is QHVGVWHIRPHYCR-XVYDYJIPSA-N. The full InChI is InChI=1S/C12H20O/c1-5-8-10-12(7-3,9-6-2)11(4)13/h5-6,8-9H,7,10H2,1-4H3/b8-5+,9-6+.
What are the key properties of (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one?
(E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-3-[(E)-prop-1-enyl]hept-5-en-2-one is sourced from PubChem (CID 20501735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).