dimethyl carbonate;hexane-1,6-diol;oxepan-2-one

C15H30O7 — CID 170853173

IUPACdimethyl carbonate;hexane-1,6-diol;oxepan-2-one
SMILESCOC(=O)OC.O=C1CCCCCO1.OCCCCCCO
InChIInChI=1S/C6H10O2.C6H14O2.C3H6O3/c7-6-4-2-1-3-5-8-6;7-5-3-1-2-4-6-8;1-5-3(4)6-2/h1-5H2;7-8H,1-6H2;1-2H3
InChIKeyGXAWDWFKRNZBCG-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.03
Rot. Bonds5

About dimethyl carbonate;hexane-1,6-diol;oxepan-2-one

dimethyl carbonate;hexane-1,6-diol;oxepan-2-one (PubChem CID 170853173) has the molecular formula C15H30O7 and a molecular weight of 322.40 g/mol. Its IUPAC name is dimethyl carbonate;hexane-1,6-diol;oxepan-2-one.

Molecular Properties

Compound Namedimethyl carbonate;hexane-1,6-diol;oxepan-2-one
PubChem CID170853173
Molecular FormulaC15H30O7
Molecular Weight322.40 g/mol
Exact Mass322.20
IUPAC Namedimethyl carbonate;hexane-1,6-diol;oxepan-2-one
SMILESCOC(=O)OC.O=C1CCCCCO1.OCCCCCCO
InChIInChI=1S/C6H10O2.C6H14O2.C3H6O3/c7-6-4-2-1-3-5-8-6;7-5-3-1-2-4-6-8;1-5-3(4)6-2/h1-5H2;7-8H,1-6H2;1-2H3
InChIKeyGXAWDWFKRNZBCG-UHFFFAOYSA-N
XLogP2.03
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl carbonate;hexane-1,6-diol;oxepan-2-one 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 dimethyl carbonate;hexane-1,6-diol;oxepan-2-one?
The IUPAC name of dimethyl carbonate;hexane-1,6-diol;oxepan-2-one (CID 170853173) is dimethyl carbonate;hexane-1,6-diol;oxepan-2-one.
What is the SMILES notation for dimethyl carbonate;hexane-1,6-diol;oxepan-2-one?
The canonical SMILES for dimethyl carbonate;hexane-1,6-diol;oxepan-2-one is COC(=O)OC.O=C1CCCCCO1.OCCCCCCO.
What is the InChIKey of dimethyl carbonate;hexane-1,6-diol;oxepan-2-one?
The InChIKey is GXAWDWFKRNZBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C6H14O2.C3H6O3/c7-6-4-2-1-3-5-8-6;7-5-3-1-2-4-6-8;1-5-3(4)6-2/h1-5H2;7-8H,1-6H2;1-2H3.
What are the key properties of dimethyl carbonate;hexane-1,6-diol;oxepan-2-one?
dimethyl carbonate;hexane-1,6-diol;oxepan-2-one has a molecular weight of 322.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl carbonate;hexane-1,6-diol;oxepan-2-one is sourced from PubChem (CID 170853173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).