4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one

C10H20O2 — CID 116923251

IUPAC4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one
SMILESCC(C)C(CO)C(=O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-7(2)8(6-11)9(12)10(3,4)5/h7-8,11H,6H2,1-5H3
InChIKeyCAASSMFWCGCDDH-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.87
Rot. Bonds3

About 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one

4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one (PubChem CID 116923251) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one
PubChem CID116923251
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one
SMILESCC(C)C(CO)C(=O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-7(2)8(6-11)9(12)10(3,4)5/h7-8,11H,6H2,1-5H3
InChIKeyCAASSMFWCGCDDH-UHFFFAOYSA-N
XLogP1.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one?
The IUPAC name of 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one (CID 116923251) is 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one.
What is the SMILES notation for 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one?
The canonical SMILES for 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one is CC(C)C(CO)C(=O)C(C)(C)C.
What is the InChIKey of 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one?
The InChIKey is CAASSMFWCGCDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)8(6-11)9(12)10(3,4)5/h7-8,11H,6H2,1-5H3.
What are the key properties of 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one?
4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one has a molecular weight of 172.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,2,5-trimethylhexan-3-one is sourced from PubChem (CID 116923251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).