(3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one

C9H18O2 — CID 170290370

IUPAC(3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one
SMILESCC(=O)[C@](C)(CO)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-7(11)9(5,6-10)8(2,3)4/h10H,6H2,1-5H3/t9-/m0/s1
InChIKeyCDTOCVHMJHHPDI-VIFPVBQESA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds2

About (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one

(3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one (PubChem CID 170290370) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one
PubChem CID170290370
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one
SMILESCC(=O)[C@](C)(CO)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-7(11)9(5,6-10)8(2,3)4/h10H,6H2,1-5H3/t9-/m0/s1
InChIKeyCDTOCVHMJHHPDI-VIFPVBQESA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one
CID 23565497
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
2-hydroxy-2-(hydroxymethyl)-3-oxobutanal
CID 22244884
(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid
CID 162549320
4-fluoro-3,3-dimethylbutan-2-one
CID 13019441
(2S,3S)-2,3-dimethylbutane-1,2,3,4-tetrol
CID 130718714
2,3-dimethylbutane-1,2,3,4-tetrol
CID 130147728
CID 158035989
CID 158035989
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid
CID 159174995
3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane
CID 144560132
2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
CID 86184670

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one?
The IUPAC name of (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one (CID 170290370) is (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one?
The canonical SMILES for (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one is CC(=O)[C@](C)(CO)C(C)(C)C.
What is the InChIKey of (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one?
The InChIKey is CDTOCVHMJHHPDI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18O2/c1-7(11)9(5,6-10)8(2,3)4/h10H,6H2,1-5H3/t9-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one?
(3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one has a molecular weight of 158.24 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one is sourced from PubChem (CID 170290370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).