(E)-3-methyl-7-propoxyhept-5-en-2-one

C11H20O2 — CID 20736863

IUPAC(E)-3-methyl-7-propoxyhept-5-en-2-one
SMILESCCCOC/C=C/CC(C)C(C)=O
InChIInChI=1S/C11H20O2/c1-4-8-13-9-6-5-7-10(2)11(3)12/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeyWBJGXVXGNMSBAG-AATRIKPKSA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds7

About (E)-3-methyl-7-propoxyhept-5-en-2-one

(E)-3-methyl-7-propoxyhept-5-en-2-one (PubChem CID 20736863) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (E)-3-methyl-7-propoxyhept-5-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-7-propoxyhept-5-en-2-one
PubChem CID20736863
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(E)-3-methyl-7-propoxyhept-5-en-2-one
SMILESCCCOC/C=C/CC(C)C(C)=O
InChIInChI=1S/C11H20O2/c1-4-8-13-9-6-5-7-10(2)11(3)12/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeyWBJGXVXGNMSBAG-AATRIKPKSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-7-propoxyhept-5-en-2-one?
The IUPAC name of (E)-3-methyl-7-propoxyhept-5-en-2-one (CID 20736863) is (E)-3-methyl-7-propoxyhept-5-en-2-one.
What is the SMILES notation for (E)-3-methyl-7-propoxyhept-5-en-2-one?
The canonical SMILES for (E)-3-methyl-7-propoxyhept-5-en-2-one is CCCOC/C=C/CC(C)C(C)=O.
What is the InChIKey of (E)-3-methyl-7-propoxyhept-5-en-2-one?
The InChIKey is WBJGXVXGNMSBAG-AATRIKPKSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-8-13-9-6-5-7-10(2)11(3)12/h5-6,10H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of (E)-3-methyl-7-propoxyhept-5-en-2-one?
(E)-3-methyl-7-propoxyhept-5-en-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-7-propoxyhept-5-en-2-one is sourced from PubChem (CID 20736863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).