7-hydroxy-2,6,6-trimethylheptan-3-one

C10H20O2 — CID 159974911

IUPAC7-hydroxy-2,6,6-trimethylheptan-3-one
SMILESCC(C)C(=O)CCC(C)(C)CO
InChIInChI=1S/C10H20O2/c1-8(2)9(12)5-6-10(3,4)7-11/h8,11H,5-7H2,1-4H3
InChIKeyFKJABZJBFCDAOY-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.01
Rot. Bonds5

About 7-hydroxy-2,6,6-trimethylheptan-3-one

7-hydroxy-2,6,6-trimethylheptan-3-one (PubChem CID 159974911) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 7-hydroxy-2,6,6-trimethylheptan-3-one.

Molecular Properties

Compound Name7-hydroxy-2,6,6-trimethylheptan-3-one
PubChem CID159974911
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name7-hydroxy-2,6,6-trimethylheptan-3-one
SMILESCC(C)C(=O)CCC(C)(C)CO
InChIInChI=1S/C10H20O2/c1-8(2)9(12)5-6-10(3,4)7-11/h8,11H,5-7H2,1-4H3
InChIKeyFKJABZJBFCDAOY-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6,6,7-tetramethyloctan-3-one
CID 155625283
tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate
CID 88862972
12-hydroxy-2,2,11,11-tetramethyl-5,8-dioxododecanal
CID 59356093
methyl (2R)-6-hydroxy-2,5,5-trimethylhexanoate
CID 100975310
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
6-hydroxy-2,5,5-trimethylhexanal
CID 57206328
6-(tert-butylamino)-2-methylhexan-3-one
CID 58002890
6,6,6-trifluoro-2-hydroxyhexan-3-one
CID 103451387
2,2-dimethyl-4-propan-2-yloxybutan-1-ol
CID 66023618
1-[2-(4,4-dimethylpentoxy)ethoxy]-4-methylpentan-3-one
CID 152997750
1-[bis(4-methyl-3-oxopentyl)amino]-4-methylpentan-3-one
CID 134294536
1-(4-hydroxy-2-methylbutan-2-yl)oxy-3-methylbutan-2-one
CID 123147699

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2,6,6-trimethylheptan-3-one?
The IUPAC name of 7-hydroxy-2,6,6-trimethylheptan-3-one (CID 159974911) is 7-hydroxy-2,6,6-trimethylheptan-3-one.
What is the SMILES notation for 7-hydroxy-2,6,6-trimethylheptan-3-one?
The canonical SMILES for 7-hydroxy-2,6,6-trimethylheptan-3-one is CC(C)C(=O)CCC(C)(C)CO.
What is the InChIKey of 7-hydroxy-2,6,6-trimethylheptan-3-one?
The InChIKey is FKJABZJBFCDAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)9(12)5-6-10(3,4)7-11/h8,11H,5-7H2,1-4H3.
What are the key properties of 7-hydroxy-2,6,6-trimethylheptan-3-one?
7-hydroxy-2,6,6-trimethylheptan-3-one has a molecular weight of 172.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2,6,6-trimethylheptan-3-one is sourced from PubChem (CID 159974911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).