3-pentylnonan-2-one

C14H28O — CID 21290467

IUPAC3-pentylnonan-2-one
SMILESCCCCCCC(CCCCC)C(C)=O
InChIInChI=1S/C14H28O/c1-4-6-8-10-12-14(13(3)15)11-9-7-5-2/h14H,4-12H2,1-3H3
InChIKeyLCAZMWSRZUNMKG-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.74
Rot. Bonds10

About 3-pentylnonan-2-one

3-pentylnonan-2-one (PubChem CID 21290467) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-pentylnonan-2-one.

Molecular Properties

Compound Name3-pentylnonan-2-one
PubChem CID21290467
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name3-pentylnonan-2-one
SMILESCCCCCCC(CCCCC)C(C)=O
InChIInChI=1S/C14H28O/c1-4-6-8-10-12-14(13(3)15)11-9-7-5-2/h14H,4-12H2,1-3H3
InChIKeyLCAZMWSRZUNMKG-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-pentylnonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butylundecan-2-one
CID 10922232
12-acetyloctadecanoic acid
CID 23455085
methyl 6-acetyldodecanoate
CID 101282225
methyl 7-acetyldodecanoate
CID 101282226
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
3-pentyltridecane-2,5-dione
CID 54152418
methyl 5-acetyldecanoate
CID 101282210
2-hexylpentacosanoic acid
CID 158257677
2-hexylnonanoic acid
CID 18521424
2-heptadecylicosanoic acid
CID 57459073

Frequently Asked Questions

What is the IUPAC name of 3-pentylnonan-2-one?
The IUPAC name of 3-pentylnonan-2-one (CID 21290467) is 3-pentylnonan-2-one.
What is the SMILES notation for 3-pentylnonan-2-one?
The canonical SMILES for 3-pentylnonan-2-one is CCCCCCC(CCCCC)C(C)=O.
What is the InChIKey of 3-pentylnonan-2-one?
The InChIKey is LCAZMWSRZUNMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-4-6-8-10-12-14(13(3)15)11-9-7-5-2/h14H,4-12H2,1-3H3.
What are the key properties of 3-pentylnonan-2-one?
3-pentylnonan-2-one has a molecular weight of 212.38 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylnonan-2-one is sourced from PubChem (CID 21290467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).