5-hydroxy-6,6-dimethylheptan-3-one

C9H18O2 — CID 11019142

IUPAC5-hydroxy-6,6-dimethylheptan-3-one
SMILESCCC(=O)CC(O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-7(10)6-8(11)9(2,3)4/h8,11H,5-6H2,1-4H3
InChIKeyNXGKGCPESAVLOF-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.76
Rot. Bonds3

About 5-hydroxy-6,6-dimethylheptan-3-one

5-hydroxy-6,6-dimethylheptan-3-one (PubChem CID 11019142) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-hydroxy-6,6-dimethylheptan-3-one.

Molecular Properties

Compound Name5-hydroxy-6,6-dimethylheptan-3-one
PubChem CID11019142
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-hydroxy-6,6-dimethylheptan-3-one
SMILESCCC(=O)CC(O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-7(10)6-8(11)9(2,3)4/h8,11H,5-6H2,1-4H3
InChIKeyNXGKGCPESAVLOF-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 5-hydroxy-6,6-dimethylheptan-3-one?
The IUPAC name of 5-hydroxy-6,6-dimethylheptan-3-one (CID 11019142) is 5-hydroxy-6,6-dimethylheptan-3-one.
What is the SMILES notation for 5-hydroxy-6,6-dimethylheptan-3-one?
The canonical SMILES for 5-hydroxy-6,6-dimethylheptan-3-one is CCC(=O)CC(O)C(C)(C)C.
What is the InChIKey of 5-hydroxy-6,6-dimethylheptan-3-one?
The InChIKey is NXGKGCPESAVLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-7(10)6-8(11)9(2,3)4/h8,11H,5-6H2,1-4H3.
What are the key properties of 5-hydroxy-6,6-dimethylheptan-3-one?
5-hydroxy-6,6-dimethylheptan-3-one has a molecular weight of 158.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6,6-dimethylheptan-3-one is sourced from PubChem (CID 11019142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).