6-propoxyhept-1-en-3-one

C10H18O2 — CID 88846120

IUPAC6-propoxyhept-1-en-3-one
SMILESC=CC(=O)CCC(C)OCCC
InChIInChI=1S/C10H18O2/c1-4-8-12-9(3)6-7-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyYWPIQAQUBRUVGL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds7

About 6-propoxyhept-1-en-3-one

6-propoxyhept-1-en-3-one (PubChem CID 88846120) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 6-propoxyhept-1-en-3-one.

Molecular Properties

Compound Name6-propoxyhept-1-en-3-one
PubChem CID88846120
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name6-propoxyhept-1-en-3-one
SMILESC=CC(=O)CCC(C)OCCC
InChIInChI=1S/C10H18O2/c1-4-8-12-9(3)6-7-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyYWPIQAQUBRUVGL-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-propoxyhept-1-en-3-one?
The IUPAC name of 6-propoxyhept-1-en-3-one (CID 88846120) is 6-propoxyhept-1-en-3-one.
What is the SMILES notation for 6-propoxyhept-1-en-3-one?
The canonical SMILES for 6-propoxyhept-1-en-3-one is C=CC(=O)CCC(C)OCCC.
What is the InChIKey of 6-propoxyhept-1-en-3-one?
The InChIKey is YWPIQAQUBRUVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-8-12-9(3)6-7-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 6-propoxyhept-1-en-3-one?
6-propoxyhept-1-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propoxyhept-1-en-3-one is sourced from PubChem (CID 88846120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).