6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol

C11H22O3 — CID 130559692

IUPAC6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol
SMILESCC(C)CC(C)C1(O)COCCOC1
InChIInChI=1S/C11H22O3/c1-9(2)6-10(3)11(12)7-13-4-5-14-8-11/h9-10,12H,4-8H2,1-3H3
InChIKeyOVGFRQYQHQIHQO-UHFFFAOYSA-N
MW202.29 g/mol
LogP1.45
Rot. Bonds3

About 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol

6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol (PubChem CID 130559692) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol.

Molecular Properties

Compound Name6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol
PubChem CID130559692
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol
SMILESCC(C)CC(C)C1(O)COCCOC1
InChIInChI=1S/C11H22O3/c1-9(2)6-10(3)11(12)7-13-4-5-14-8-11/h9-10,12H,4-8H2,1-3H3
InChIKeyOVGFRQYQHQIHQO-UHFFFAOYSA-N
XLogP1.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol?
The IUPAC name of 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol (CID 130559692) is 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol.
What is the SMILES notation for 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol?
The canonical SMILES for 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol is CC(C)CC(C)C1(O)COCCOC1.
What is the InChIKey of 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol?
The InChIKey is OVGFRQYQHQIHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-9(2)6-10(3)11(12)7-13-4-5-14-8-11/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol?
6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol has a molecular weight of 202.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpentan-2-yl)-1,4-dioxepan-6-ol is sourced from PubChem (CID 130559692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).