2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one

C14H26O3 — CID 130457269

IUPAC2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one
SMILESCCC(C)(C)C(=O)C(C)(C)C1(O)CCOCC1
InChIInChI=1S/C14H26O3/c1-6-12(2,3)11(15)13(4,5)14(16)7-9-17-10-8-14/h16H,6-10H2,1-5H3
InChIKeyQCVROPVOCADWRD-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.56
Rot. Bonds4

About 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one

2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one (PubChem CID 130457269) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one.

Molecular Properties

Compound Name2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one
PubChem CID130457269
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one
SMILESCCC(C)(C)C(=O)C(C)(C)C1(O)CCOCC1
InChIInChI=1S/C14H26O3/c1-6-12(2,3)11(15)13(4,5)14(16)7-9-17-10-8-14/h16H,6-10H2,1-5H3
InChIKeyQCVROPVOCADWRD-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,5,5-tetramethylheptan-4-one
CID 18520351
(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate
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(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate
CID 122606101
2-(1-hydroxycyclopropyl)-2-methylpropanoic acid
CID 84762839
4-(aminomethyl)-N-(3-methylpentan-3-yl)oxane-4-carboxamide
CID 114174162
3,3,5,5-tetramethyloctan-4-one
CID 89362590
4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440768
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2-dimethylbutanamide
CID 78918296
ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one
CID 143188566
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbutanamide
CID 106298541
4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280398
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
CID 113341327

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one?
The IUPAC name of 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one (CID 130457269) is 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one.
What is the SMILES notation for 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one?
The canonical SMILES for 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one is CCC(C)(C)C(=O)C(C)(C)C1(O)CCOCC1.
What is the InChIKey of 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one?
The InChIKey is QCVROPVOCADWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-12(2,3)11(15)13(4,5)14(16)7-9-17-10-8-14/h16H,6-10H2,1-5H3.
What are the key properties of 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one?
2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one has a molecular weight of 242.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one is sourced from PubChem (CID 130457269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).