3-hydroxy-2,2,4-trimethyldecan-5-one

C13H26O2 — CID 102467022

IUPAC3-hydroxy-2,2,4-trimethyldecan-5-one
SMILESCCCCCC(=O)C(C)C(O)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-7-8-9-11(14)10(2)12(15)13(3,4)5/h10,12,15H,6-9H2,1-5H3
InChIKeyCNOGGSOCZANRBV-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.18
Rot. Bonds6

About 3-hydroxy-2,2,4-trimethyldecan-5-one

3-hydroxy-2,2,4-trimethyldecan-5-one (PubChem CID 102467022) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-hydroxy-2,2,4-trimethyldecan-5-one.

Molecular Properties

Compound Name3-hydroxy-2,2,4-trimethyldecan-5-one
PubChem CID102467022
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-hydroxy-2,2,4-trimethyldecan-5-one
SMILESCCCCCC(=O)C(C)C(O)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-7-8-9-11(14)10(2)12(15)13(3,4)5/h10,12,15H,6-9H2,1-5H3
InChIKeyCNOGGSOCZANRBV-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
2-hydroxyicosan-3-one
CID 57023276
2-amino-3-methyldodecan-4-one
CID 116612115
15-amino-16-methyltriacontane-14,17-dione
CID 175604628
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768
[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
CID 3085637
2,2,4-trimethyldodecane-3,5-dione
CID 134924480
3-hydroxy-2,2-dimethyl-4-oxononanal
CID 146355989
(3S)-3-methylnonane-2,4-dione
CID 76962575

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,4-trimethyldecan-5-one?
The IUPAC name of 3-hydroxy-2,2,4-trimethyldecan-5-one (CID 102467022) is 3-hydroxy-2,2,4-trimethyldecan-5-one.
What is the SMILES notation for 3-hydroxy-2,2,4-trimethyldecan-5-one?
The canonical SMILES for 3-hydroxy-2,2,4-trimethyldecan-5-one is CCCCCC(=O)C(C)C(O)C(C)(C)C.
What is the InChIKey of 3-hydroxy-2,2,4-trimethyldecan-5-one?
The InChIKey is CNOGGSOCZANRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-7-8-9-11(14)10(2)12(15)13(3,4)5/h10,12,15H,6-9H2,1-5H3.
What are the key properties of 3-hydroxy-2,2,4-trimethyldecan-5-one?
3-hydroxy-2,2,4-trimethyldecan-5-one has a molecular weight of 214.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,4-trimethyldecan-5-one is sourced from PubChem (CID 102467022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).