1,4-dioxepan-6-ylmethanol

C6H12O3 — CID 67454962

IUPAC1,4-dioxepan-6-ylmethanol
SMILESOCC1COCCOC1
InChIInChI=1S/C6H12O3/c7-3-6-4-8-1-2-9-5-6/h6-7H,1-5H2
InChIKeyGASNYJSTLHYBCX-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.36
Rot. Bonds1

About 1,4-dioxepan-6-ylmethanol

1,4-dioxepan-6-ylmethanol (PubChem CID 67454962) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1,4-dioxepan-6-ylmethanol.

Molecular Properties

Compound Name1,4-dioxepan-6-ylmethanol
PubChem CID67454962
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1,4-dioxepan-6-ylmethanol
SMILESOCC1COCCOC1
InChIInChI=1S/C6H12O3/c7-3-6-4-8-1-2-9-5-6/h6-7H,1-5H2
InChIKeyGASNYJSTLHYBCX-UHFFFAOYSA-N
XLogP-0.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-4-ylmethanol;oxolan-3-ylmethanol
CID 159525892
[4-(hydroxymethyl)cyclohexyl]methanol;oxirane
CID 87065906
dihydroxy(oxo)silane;oxolan-3-ylmethanol
CID 70548598
oxan-4-ylmethanol
CID 2773573
oxane-3-carbaldehyde;oxan-3-ylmethanol
CID 159628302
18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane
CID 560657
[1-[2-(oxolan-3-yl)ethyl]pyrrolidin-3-yl]methanol
CID 102670847
[(3R,5S)-1-[2-(1,4-dioxan-2-yl)ethyl]-5-(hydroxymethyl)piperidin-3-yl]methanol
CID 139598646
6-ethyl-1,4,8,12-tetraoxacyclopentadecane
CID 123605325
oxepan-4-ylmethanol
CID 21094265
bis(ethane-1,2-diol);oxirane;hydrate
CID 174814355
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxepan-6-ylmethanol?
The IUPAC name of 1,4-dioxepan-6-ylmethanol (CID 67454962) is 1,4-dioxepan-6-ylmethanol.
What is the SMILES notation for 1,4-dioxepan-6-ylmethanol?
The canonical SMILES for 1,4-dioxepan-6-ylmethanol is OCC1COCCOC1.
What is the InChIKey of 1,4-dioxepan-6-ylmethanol?
The InChIKey is GASNYJSTLHYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c7-3-6-4-8-1-2-9-5-6/h6-7H,1-5H2.
What are the key properties of 1,4-dioxepan-6-ylmethanol?
1,4-dioxepan-6-ylmethanol has a molecular weight of 132.16 g/mol, XLogP of -0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxepan-6-ylmethanol is sourced from PubChem (CID 67454962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).