hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

C18H38O5 — CID 174849924

IUPAChexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CCCCCC.OCCCCCCO
InChIInChI=1S/C6H10O3.C6H14O2.C6H14/c1(5-3-8-5)7-2-6-4-9-6;7-5-3-1-2-4-6-8;1-3-5-6-4-2/h5-6H,1-4H2;7-8H,1-6H2;3-6H2,1-2H3
InChIKeyKXKSFSJLWCAGGF-UHFFFAOYSA-N
MW334.50 g/mol
LogP2.92
Rot. Bonds12

About hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 174849924) has the molecular formula C18H38O5 and a molecular weight of 334.50 g/mol. Its IUPAC name is hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Namehexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID174849924
Molecular FormulaC18H38O5
Molecular Weight334.50 g/mol
Exact Mass334.27
IUPAC Namehexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CCCCCC.OCCCCCCO
InChIInChI=1S/C6H10O3.C6H14O2.C6H14/c1(5-3-8-5)7-2-6-4-9-6;7-5-3-1-2-4-6-8;1-3-5-6-4-2/h5-6H,1-4H2;7-8H,1-6H2;3-6H2,1-2H3
InChIKeyKXKSFSJLWCAGGF-UHFFFAOYSA-N
XLogP2.92
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 174849924) is hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.CCCCCC.OCCCCCCO.
What is the InChIKey of hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is KXKSFSJLWCAGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H14O2.C6H14/c1(5-3-8-5)7-2-6-4-9-6;7-5-3-1-2-4-6-8;1-3-5-6-4-2/h5-6H,1-4H2;7-8H,1-6H2;3-6H2,1-2H3.
What are the key properties of hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 334.50 g/mol, XLogP of 2.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;hexane-1,6-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 174849924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).