7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol

C17H32O6 — CID 67190127

IUPAC7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol
SMILESOCCCCC(O)(CCC1OCCCO1)CCC1OCCCO1
InChIInChI=1S/C17H32O6/c18-10-2-1-7-17(19,8-5-15-20-11-3-12-21-15)9-6-16-22-13-4-14-23-16/h15-16,18-19H,1-14H2
InChIKeyHNHTYZFKWGXZEG-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.97
Rot. Bonds10

About 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol

7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol (PubChem CID 67190127) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol.

Molecular Properties

Compound Name7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol
PubChem CID67190127
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol
SMILESOCCCCC(O)(CCC1OCCCO1)CCC1OCCCO1
InChIInChI=1S/C17H32O6/c18-10-2-1-7-17(19,8-5-15-20-11-3-12-21-15)9-6-16-22-13-4-14-23-16/h15-16,18-19H,1-14H2
InChIKeyHNHTYZFKWGXZEG-UHFFFAOYSA-N
XLogP1.97
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol?
The IUPAC name of 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol (CID 67190127) is 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol.
What is the SMILES notation for 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol?
The canonical SMILES for 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol is OCCCCC(O)(CCC1OCCCO1)CCC1OCCCO1.
What is the InChIKey of 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol?
The InChIKey is HNHTYZFKWGXZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c18-10-2-1-7-17(19,8-5-15-20-11-3-12-21-15)9-6-16-22-13-4-14-23-16/h15-16,18-19H,1-14H2.
What are the key properties of 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol?
7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol has a molecular weight of 332.44 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dioxan-2-yl)-5-[2-(1,3-dioxan-2-yl)ethyl]heptane-1,5-diol is sourced from PubChem (CID 67190127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).