4-propylnon-1-en-5-one

C12H22O — CID 11105997

IUPAC4-propylnon-1-en-5-one
SMILESC=CCC(CCC)C(=O)CCCC
InChIInChI=1S/C12H22O/c1-4-7-10-12(13)11(8-5-2)9-6-3/h5,11H,2,4,6-10H2,1,3H3
InChIKeyJQNQXXBEIGHSOM-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.74
Rot. Bonds8

About 4-propylnon-1-en-5-one

4-propylnon-1-en-5-one (PubChem CID 11105997) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-propylnon-1-en-5-one.

Molecular Properties

Compound Name4-propylnon-1-en-5-one
PubChem CID11105997
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-propylnon-1-en-5-one
SMILESC=CCC(CCC)C(=O)CCCC
InChIInChI=1S/C12H22O/c1-4-7-10-12(13)11(8-5-2)9-6-3/h5,11H,2,4,6-10H2,1,3H3
InChIKeyJQNQXXBEIGHSOM-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-propylnonan-5-one
CID 19931333
3-propylhex-5-en-2-one
CID 87772070
4,10-dipropyltridecan-5-one
CID 134266394
4-aminotetradec-1-en-5-one
CID 116606806
2-prop-2-enyloctadecanoic acid
CID 54468209
5-ethylpentadecan-6-one
CID 114966402
N,N-diethyl-2-prop-2-enylhexanamide
CID 10680018
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
3-oxo-2-propylheptanal
CID 90932849
4-tributylstannyldec-1-en-5-one
CID 10527216
2-prop-2-enyloctadecaneperoxoic acid
CID 87139819
8-ethenyldocosan-7-one
CID 142765848

Frequently Asked Questions

What is the IUPAC name of 4-propylnon-1-en-5-one?
The IUPAC name of 4-propylnon-1-en-5-one (CID 11105997) is 4-propylnon-1-en-5-one.
What is the SMILES notation for 4-propylnon-1-en-5-one?
The canonical SMILES for 4-propylnon-1-en-5-one is C=CCC(CCC)C(=O)CCCC.
What is the InChIKey of 4-propylnon-1-en-5-one?
The InChIKey is JQNQXXBEIGHSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-7-10-12(13)11(8-5-2)9-6-3/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of 4-propylnon-1-en-5-one?
4-propylnon-1-en-5-one has a molecular weight of 182.31 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylnon-1-en-5-one is sourced from PubChem (CID 11105997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).