3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol

C13H26O3 — CID 135071225

IUPAC3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol
SMILESCC(CCCC(C)(C)O)C1CCCOC1O
InChIInChI=1S/C13H26O3/c1-10(6-4-8-13(2,3)15)11-7-5-9-16-12(11)14/h10-12,14-15H,4-9H2,1-3H3
InChIKeyMPKNXURQJSBOPQ-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.31
Rot. Bonds5

About 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol

3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol (PubChem CID 135071225) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol.

Molecular Properties

Compound Name3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol
PubChem CID135071225
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol
SMILESCC(CCCC(C)(C)O)C1CCCOC1O
InChIInChI=1S/C13H26O3/c1-10(6-4-8-13(2,3)15)11-7-5-9-16-12(11)14/h10-12,14-15H,4-9H2,1-3H3
InChIKeyMPKNXURQJSBOPQ-UHFFFAOYSA-N
XLogP2.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol?
The IUPAC name of 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol (CID 135071225) is 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol.
What is the SMILES notation for 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol?
The canonical SMILES for 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol is CC(CCCC(C)(C)O)C1CCCOC1O.
What is the InChIKey of 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol?
The InChIKey is MPKNXURQJSBOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-10(6-4-8-13(2,3)15)11-7-5-9-16-12(11)14/h10-12,14-15H,4-9H2,1-3H3.
What are the key properties of 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol?
3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol has a molecular weight of 230.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-ol is sourced from PubChem (CID 135071225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).