3-butylundecan-2-one

C15H30O — CID 10922232

IUPAC3-butylundecan-2-one
SMILESCCCCCCCCC(CCCC)C(C)=O
InChIInChI=1S/C15H30O/c1-4-6-8-9-10-11-13-15(14(3)16)12-7-5-2/h15H,4-13H2,1-3H3
InChIKeyVLOOCYLKLRQLIL-UHFFFAOYSA-N
MW226.40 g/mol
LogP5.13
Rot. Bonds11

About 3-butylundecan-2-one

3-butylundecan-2-one (PubChem CID 10922232) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 3-butylundecan-2-one.

Molecular Properties

Compound Name3-butylundecan-2-one
PubChem CID10922232
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name3-butylundecan-2-one
SMILESCCCCCCCCC(CCCC)C(C)=O
InChIInChI=1S/C15H30O/c1-4-6-8-9-10-11-13-15(14(3)16)12-7-5-2/h15H,4-13H2,1-3H3
InChIKeyVLOOCYLKLRQLIL-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-pentylnonan-2-one
CID 21290467
12-acetyloctadecanoic acid
CID 23455085
methyl 6-acetyldodecanoate
CID 101282225
methyl 7-acetyldodecanoate
CID 101282226
(2S)-2-butyldecanoic acid
CID 98176194
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
2-butyloctanoyl chloride
CID 22341435
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644

Frequently Asked Questions

What is the IUPAC name of 3-butylundecan-2-one?
The IUPAC name of 3-butylundecan-2-one (CID 10922232) is 3-butylundecan-2-one.
What is the SMILES notation for 3-butylundecan-2-one?
The canonical SMILES for 3-butylundecan-2-one is CCCCCCCCC(CCCC)C(C)=O.
What is the InChIKey of 3-butylundecan-2-one?
The InChIKey is VLOOCYLKLRQLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-4-6-8-9-10-11-13-15(14(3)16)12-7-5-2/h15H,4-13H2,1-3H3.
What are the key properties of 3-butylundecan-2-one?
3-butylundecan-2-one has a molecular weight of 226.40 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylundecan-2-one is sourced from PubChem (CID 10922232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).