1-propoxyhex-5-en-3-one

C9H16O2 — CID 105083117

IUPAC1-propoxyhex-5-en-3-one
SMILESC=CCC(=O)CCOCCC
InChIInChI=1S/C9H16O2/c1-3-5-9(10)6-8-11-7-4-2/h3H,1,4-8H2,2H3
InChIKeyYBLOSCSXUKXZFB-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds7

About 1-propoxyhex-5-en-3-one

1-propoxyhex-5-en-3-one (PubChem CID 105083117) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-propoxyhex-5-en-3-one.

Molecular Properties

Compound Name1-propoxyhex-5-en-3-one
PubChem CID105083117
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-propoxyhex-5-en-3-one
SMILESC=CCC(=O)CCOCCC
InChIInChI=1S/C9H16O2/c1-3-5-9(10)6-8-11-7-4-2/h3H,1,4-8H2,2H3
InChIKeyYBLOSCSXUKXZFB-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
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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Related Compounds

4,5-Dibutoxypent-4-en-2-one
CID 139599900
1-(2,2,2-Trifluoroethoxy)hex-5-en-3-one
CID 103146887
1-(2,2-Difluoroethoxy)hex-5-en-3-one
CID 103147195
Hex-5-enyl 3-oxobutanoate
CID 12827184
5-Propoxypent-1-en-3-one
CID 22964566
5-Butoxypent-1-en-3-one
CID 23534053
5-But-3-enoxypentan-2-one
CID 62031380
Ethoxyethane;hepta-1,6-dien-4-one
CID 88489360
3-Oxohex-5-enyl acetate
CID 88584405
1-Methoxyhept-6-ene-3,4-dione
CID 89656523
2-Methyl-5-(3-oxobutoxy)pent-1-en-3-one
CID 90191285
2-Ethoxyhept-1-en-4-one
CID 118952064

Frequently Asked Questions

What is the IUPAC name of 1-propoxyhex-5-en-3-one?
The IUPAC name of 1-propoxyhex-5-en-3-one (CID 105083117) is 1-propoxyhex-5-en-3-one.
What is the SMILES notation for 1-propoxyhex-5-en-3-one?
The canonical SMILES for 1-propoxyhex-5-en-3-one is C=CCC(=O)CCOCCC.
What is the InChIKey of 1-propoxyhex-5-en-3-one?
The InChIKey is YBLOSCSXUKXZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-9(10)6-8-11-7-4-2/h3H,1,4-8H2,2H3.
What are the key properties of 1-propoxyhex-5-en-3-one?
1-propoxyhex-5-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyhex-5-en-3-one is sourced from PubChem (CID 105083117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).