5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol

C13H26O5 — CID 153365029

IUPAC5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol
SMILESCC(C)(O)O.COC1CCC(=O)OC1CC(C)C
InChIInChI=1S/C10H18O3.C3H8O2/c1-7(2)6-9-8(12-3)4-5-10(11)13-9;1-3(2,4)5/h7-9H,4-6H2,1-3H3;4-5H,1-2H3
InChIKeyGZUQWQNOMSERBX-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.46
Rot. Bonds3

About 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol

5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol (PubChem CID 153365029) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol.

Molecular Properties

Compound Name5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol
PubChem CID153365029
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol
SMILESCC(C)(O)O.COC1CCC(=O)OC1CC(C)C
InChIInChI=1S/C10H18O3.C3H8O2/c1-7(2)6-9-8(12-3)4-5-10(11)13-9;1-3(2,4)5/h7-9H,4-6H2,1-3H3;4-5H,1-2H3
InChIKeyGZUQWQNOMSERBX-UHFFFAOYSA-N
XLogP1.46
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

10-Methylundecan-5-olide
CID 21778193
10-Methyldodecan-5-olide
CID 21778196
Invictolide
CID 190558
2-propyloxane-4-carboxylic Acid
CID 3619356
(3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one
CID 13494127
3,6,7-Tri-epi-invictolide
CID 13494133
Chermesiterpenoid C
CID 156581948
(4s,5s)-4-Methyl-5-decanolide
CID 11194730
3,6-Diethyltetrahydro-2H-pyran-2-one
CID 11309642
(5S,6R)-5-methyl-6-pentyloxan-2-one
CID 16744446
Acetic acid (2S,3R)-2-hydroxymethyl-6-oxo-5-tetradecyl-tetrahydro-pyran-3-yl ester
CID 44317437
Acaranoic acid
CID 101967122

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol?
The IUPAC name of 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol (CID 153365029) is 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol.
What is the SMILES notation for 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol?
The canonical SMILES for 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol is CC(C)(O)O.COC1CCC(=O)OC1CC(C)C.
What is the InChIKey of 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol?
The InChIKey is GZUQWQNOMSERBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C3H8O2/c1-7(2)6-9-8(12-3)4-5-10(11)13-9;1-3(2,4)5/h7-9H,4-6H2,1-3H3;4-5H,1-2H3.
What are the key properties of 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol?
5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol has a molecular weight of 262.35 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol is sourced from PubChem (CID 153365029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).