5-ethylundecan-4-one

C13H26O — CID 11687075

IUPAC5-ethylundecan-4-one
SMILESCCCCCCC(CC)C(=O)CCC
InChIInChI=1S/C13H26O/c1-4-7-8-9-11-12(6-3)13(14)10-5-2/h12H,4-11H2,1-3H3
InChIKeyDVNNCHCOETZLSW-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.35
Rot. Bonds9

About 5-ethylundecan-4-one

5-ethylundecan-4-one (PubChem CID 11687075) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 5-ethylundecan-4-one.

Molecular Properties

Compound Name5-ethylundecan-4-one
PubChem CID11687075
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name5-ethylundecan-4-one
SMILESCCCCCCC(CC)C(=O)CCC
InChIInChI=1S/C13H26O/c1-4-7-8-9-11-12(6-3)13(14)10-5-2/h12H,4-11H2,1-3H3
InChIKeyDVNNCHCOETZLSW-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.35
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

5-ethylpentadecan-6-one
CID 114966402
(4S)-4-ethyldecan-3-one
CID 134895926
7,10-diethylhexadecane-8,9-dione
CID 150805323
butanoic acid;2-ethyloctanoic acid
CID 87720889
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
ethyl 3-butanoylnonanoate
CID 18322309
5-ethylpentadecane-2,4-dione
CID 11715963
benzene;pentakis(4-ethylheptadecan-3-one)
CID 173426558
6-heptyltetradecane-2,5-dione
CID 129213457
2-ethyldecanethioic S-acid
CID 20634435
lithium 2-ethyloctanoate
CID 155386691

Frequently Asked Questions

What is the IUPAC name of 5-ethylundecan-4-one?
The IUPAC name of 5-ethylundecan-4-one (CID 11687075) is 5-ethylundecan-4-one.
What is the SMILES notation for 5-ethylundecan-4-one?
The canonical SMILES for 5-ethylundecan-4-one is CCCCCCC(CC)C(=O)CCC.
What is the InChIKey of 5-ethylundecan-4-one?
The InChIKey is DVNNCHCOETZLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-4-7-8-9-11-12(6-3)13(14)10-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 5-ethylundecan-4-one?
5-ethylundecan-4-one has a molecular weight of 198.35 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylundecan-4-one is sourced from PubChem (CID 11687075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).