(4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one

C13H26O2 — CID 15750975

IUPAC(4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one
SMILESCCCCC[C@@H](O)[C@H](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/h10-11,14H,6-9H2,1-5H3/t10-,11+/m0/s1
InChIKeyLBSAFQSHEWLIGC-WDEREUQCSA-N
MW214.35 g/mol
LogP3.18
Rot. Bonds6

About (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one

(4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one (PubChem CID 15750975) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one
PubChem CID15750975
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one
SMILESCCCCC[C@@H](O)[C@H](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/h10-11,14H,6-9H2,1-5H3/t10-,11+/m0/s1
InChIKeyLBSAFQSHEWLIGC-WDEREUQCSA-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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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one?
The IUPAC name of (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one (CID 15750975) is (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one?
The canonical SMILES for (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one is CCCCC[C@@H](O)[C@H](C)C(=O)C(C)(C)C.
What is the InChIKey of (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one?
The InChIKey is LBSAFQSHEWLIGC-WDEREUQCSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-7-8-9-11(14)10(2)12(15)13(3,4)5/h10-11,14H,6-9H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one?
(4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-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 (4S,5R)-5-hydroxy-2,2,4-trimethyldecan-3-one is sourced from PubChem (CID 15750975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).