1-hydroxy-6,6-dimethylheptan-4-one

C9H18O2 — CID 11040964

IUPAC1-hydroxy-6,6-dimethylheptan-4-one
SMILESCC(C)(C)CC(=O)CCCO
InChIInChI=1S/C9H18O2/c1-9(2,3)7-8(11)5-4-6-10/h10H,4-7H2,1-3H3
InChIKeyQGEIVKVWCOGUCC-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.76
Rot. Bonds4

About 1-hydroxy-6,6-dimethylheptan-4-one

1-hydroxy-6,6-dimethylheptan-4-one (PubChem CID 11040964) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-hydroxy-6,6-dimethylheptan-4-one.

Molecular Properties

Compound Name1-hydroxy-6,6-dimethylheptan-4-one
PubChem CID11040964
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-hydroxy-6,6-dimethylheptan-4-one
SMILESCC(C)(C)CC(=O)CCCO
InChIInChI=1S/C9H18O2/c1-9(2,3)7-8(11)5-4-6-10/h10H,4-7H2,1-3H3
InChIKeyQGEIVKVWCOGUCC-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6,6-dimethylheptan-4-one?
The IUPAC name of 1-hydroxy-6,6-dimethylheptan-4-one (CID 11040964) is 1-hydroxy-6,6-dimethylheptan-4-one.
What is the SMILES notation for 1-hydroxy-6,6-dimethylheptan-4-one?
The canonical SMILES for 1-hydroxy-6,6-dimethylheptan-4-one is CC(C)(C)CC(=O)CCCO.
What is the InChIKey of 1-hydroxy-6,6-dimethylheptan-4-one?
The InChIKey is QGEIVKVWCOGUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-9(2,3)7-8(11)5-4-6-10/h10H,4-7H2,1-3H3.
What are the key properties of 1-hydroxy-6,6-dimethylheptan-4-one?
1-hydroxy-6,6-dimethylheptan-4-one has a molecular weight of 158.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,6-dimethylheptan-4-one is sourced from PubChem (CID 11040964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).