5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one

C23H36O5 — CID 42604982

IUPAC5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one
SMILESCCCCC#CC#CCCCCCCCC1OC(C)(OC)C(C)(OC)OC1=O
InChIInChI=1S/C23H36O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)28-23(3,26-5)22(2,25-4)27-20/h20H,6-8,13-19H2,1-5H3
InChIKeyLATMNCCNTZVMSR-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.58
Rot. Bonds11

About 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one

5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one (PubChem CID 42604982) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one
PubChem CID42604982
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one
SMILESCCCCC#CC#CCCCCCCCC1OC(C)(OC)C(C)(OC)OC1=O
InChIInChI=1S/C23H36O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)28-23(3,26-5)22(2,25-4)27-20/h20H,6-8,13-19H2,1-5H3
InChIKeyLATMNCCNTZVMSR-UHFFFAOYSA-N
XLogP4.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-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 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one?
The IUPAC name of 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one (CID 42604982) is 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one.
What is the SMILES notation for 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one?
The canonical SMILES for 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one is CCCCC#CC#CCCCCCCCC1OC(C)(OC)C(C)(OC)OC1=O.
What is the InChIKey of 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one?
The InChIKey is LATMNCCNTZVMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)28-23(3,26-5)22(2,25-4)27-20/h20H,6-8,13-19H2,1-5H3.
What are the key properties of 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one?
5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one has a molecular weight of 392.54 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one is sourced from PubChem (CID 42604982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).