5-(hydroxymethyl)-6-methylheptan-2-one

C9H18O2 — CID 101348452

IUPAC5-(hydroxymethyl)-6-methylheptan-2-one
SMILESCC(=O)CCC(CO)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)9(6-10)5-4-8(3)11/h7,9-10H,4-6H2,1-3H3
InChIKeyJBWSMJQJTBMNTL-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds5

About 5-(hydroxymethyl)-6-methylheptan-2-one

5-(hydroxymethyl)-6-methylheptan-2-one (PubChem CID 101348452) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-(hydroxymethyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-6-methylheptan-2-one
PubChem CID101348452
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-(hydroxymethyl)-6-methylheptan-2-one
SMILESCC(=O)CCC(CO)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)9(6-10)5-4-8(3)11/h7,9-10H,4-6H2,1-3H3
InChIKeyJBWSMJQJTBMNTL-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-6-methylheptan-2-one?
The IUPAC name of 5-(hydroxymethyl)-6-methylheptan-2-one (CID 101348452) is 5-(hydroxymethyl)-6-methylheptan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-6-methylheptan-2-one?
The canonical SMILES for 5-(hydroxymethyl)-6-methylheptan-2-one is CC(=O)CCC(CO)C(C)C.
What is the InChIKey of 5-(hydroxymethyl)-6-methylheptan-2-one?
The InChIKey is JBWSMJQJTBMNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)9(6-10)5-4-8(3)11/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-6-methylheptan-2-one?
5-(hydroxymethyl)-6-methylheptan-2-one has a molecular weight of 158.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-6-methylheptan-2-one is sourced from PubChem (CID 101348452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).