3-hydroxy-2-methyltridecan-4-one

C14H28O2 — CID 57398496

IUPAC3-hydroxy-2-methyltridecan-4-one
SMILESCCCCCCCCCC(=O)C(O)C(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-13(15)14(16)12(2)3/h12,14,16H,4-11H2,1-3H3
InChIKeyODUVWKFKFCYFDC-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.71
Rot. Bonds10

About 3-hydroxy-2-methyltridecan-4-one

3-hydroxy-2-methyltridecan-4-one (PubChem CID 57398496) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-hydroxy-2-methyltridecan-4-one.

Molecular Properties

Compound Name3-hydroxy-2-methyltridecan-4-one
PubChem CID57398496
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-hydroxy-2-methyltridecan-4-one
SMILESCCCCCCCCCC(=O)C(O)C(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-13(15)14(16)12(2)3/h12,14,16H,4-11H2,1-3H3
InChIKeyODUVWKFKFCYFDC-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.71
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 3-hydroxy-2-methyltridecan-4-one?
The IUPAC name of 3-hydroxy-2-methyltridecan-4-one (CID 57398496) is 3-hydroxy-2-methyltridecan-4-one.
What is the SMILES notation for 3-hydroxy-2-methyltridecan-4-one?
The canonical SMILES for 3-hydroxy-2-methyltridecan-4-one is CCCCCCCCCC(=O)C(O)C(C)C.
What is the InChIKey of 3-hydroxy-2-methyltridecan-4-one?
The InChIKey is ODUVWKFKFCYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-13(15)14(16)12(2)3/h12,14,16H,4-11H2,1-3H3.
What are the key properties of 3-hydroxy-2-methyltridecan-4-one?
3-hydroxy-2-methyltridecan-4-one has a molecular weight of 228.38 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyltridecan-4-one is sourced from PubChem (CID 57398496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).