1-propoxynon-8-en-2-one

C12H22O2 — CID 107008196

IUPAC1-propoxynon-8-en-2-one
SMILESC=CCCCCCC(=O)COCCC
InChIInChI=1S/C12H22O2/c1-3-5-6-7-8-9-12(13)11-14-10-4-2/h3H,1,4-11H2,2H3
InChIKeyURFIESAMQDOXIN-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.12
Rot. Bonds10

About 1-propoxynon-8-en-2-one

1-propoxynon-8-en-2-one (PubChem CID 107008196) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-propoxynon-8-en-2-one.

Molecular Properties

Compound Name1-propoxynon-8-en-2-one
PubChem CID107008196
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-propoxynon-8-en-2-one
SMILESC=CCCCCCC(=O)COCCC
InChIInChI=1S/C12H22O2/c1-3-5-6-7-8-9-12(13)11-14-10-4-2/h3H,1,4-11H2,2H3
InChIKeyURFIESAMQDOXIN-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.12
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

Ethyl 2-oxononadec-10-enoate
CID 9819245
ethyl (Z)-2-oxooctadec-9-enoate
CID 9862069
12-Keto-9(2)-octadecen-13-olide
CID 6443930
(2S,5S)-2-prop-2-enyl-5-propyloxolan-3-one
CID 121242267
Epoxy butyl oleate
CID 140516605
Epoxy methyl 10-undecenoate
CID 163362437
2-Propanone, 1-(1-cyclohexen-1-yl)-3-ethoxy-
CID 316619
2-oxopropyl (Z)-octadec-9-enoate
CID 139900343
3-Methoxyoct-7-en-2-one
CID 11019112
3-Propan-2-yloxyoct-7-en-2-one
CID 15415823
2-Pent-4-enyloxetan-3-one
CID 46863014
2-Ethoxynon-1-en-3-one
CID 85992166

Frequently Asked Questions

What is the IUPAC name of 1-propoxynon-8-en-2-one?
The IUPAC name of 1-propoxynon-8-en-2-one (CID 107008196) is 1-propoxynon-8-en-2-one.
What is the SMILES notation for 1-propoxynon-8-en-2-one?
The canonical SMILES for 1-propoxynon-8-en-2-one is C=CCCCCCC(=O)COCCC.
What is the InChIKey of 1-propoxynon-8-en-2-one?
The InChIKey is URFIESAMQDOXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-6-7-8-9-12(13)11-14-10-4-2/h3H,1,4-11H2,2H3.
What are the key properties of 1-propoxynon-8-en-2-one?
1-propoxynon-8-en-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxynon-8-en-2-one is sourced from PubChem (CID 107008196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).