3-butyl-1-methoxy-3-methyldecan-2-one

C16H32O2 — CID 170249866

IUPAC3-butyl-1-methoxy-3-methyldecan-2-one
SMILESCCCCCCCC(C)(CCCC)C(=O)COC
InChIInChI=1S/C16H32O2/c1-5-7-9-10-11-13-16(3,12-8-6-2)15(17)14-18-4/h5-14H2,1-4H3
InChIKeyPRHSIXQSLJOOBW-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.76
Rot. Bonds12

About 3-butyl-1-methoxy-3-methyldecan-2-one

3-butyl-1-methoxy-3-methyldecan-2-one (PubChem CID 170249866) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-butyl-1-methoxy-3-methyldecan-2-one.

Molecular Properties

Compound Name3-butyl-1-methoxy-3-methyldecan-2-one
PubChem CID170249866
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3-butyl-1-methoxy-3-methyldecan-2-one
SMILESCCCCCCCC(C)(CCCC)C(=O)COC
InChIInChI=1S/C16H32O2/c1-5-7-9-10-11-13-16(3,12-8-6-2)15(17)14-18-4/h5-14H2,1-4H3
InChIKeyPRHSIXQSLJOOBW-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
4-hexyl-1-hydroxy-4-methyldecan-3-one
CID 130315803
2-decyl-2-methyltetradecanoic acid
CID 611890
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methylicosanoic acid
CID 174997379
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
2-hexyl-2-methylpentadecanoate
CID 57350898
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methoxy-3-methyldecan-2-one?
The IUPAC name of 3-butyl-1-methoxy-3-methyldecan-2-one (CID 170249866) is 3-butyl-1-methoxy-3-methyldecan-2-one.
What is the SMILES notation for 3-butyl-1-methoxy-3-methyldecan-2-one?
The canonical SMILES for 3-butyl-1-methoxy-3-methyldecan-2-one is CCCCCCCC(C)(CCCC)C(=O)COC.
What is the InChIKey of 3-butyl-1-methoxy-3-methyldecan-2-one?
The InChIKey is PRHSIXQSLJOOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-5-7-9-10-11-13-16(3,12-8-6-2)15(17)14-18-4/h5-14H2,1-4H3.
What are the key properties of 3-butyl-1-methoxy-3-methyldecan-2-one?
3-butyl-1-methoxy-3-methyldecan-2-one has a molecular weight of 256.43 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methoxy-3-methyldecan-2-one is sourced from PubChem (CID 170249866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).