4,8-dimethoxy-2-methyltridec-6-yne

C16H30O2 — CID 88958308

IUPAC4,8-dimethoxy-2-methyltridec-6-yne
SMILESCCCCCC(C#CCC(CC(C)C)OC)OC
InChIInChI=1S/C16H30O2/c1-6-7-8-10-15(17-4)11-9-12-16(18-5)13-14(2)3/h14-16H,6-8,10,12-13H2,1-5H3
InChIKeyPSWSSVQNWGXAJZ-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.04
Rot. Bonds9

About 4,8-dimethoxy-2-methyltridec-6-yne

4,8-dimethoxy-2-methyltridec-6-yne (PubChem CID 88958308) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 4,8-dimethoxy-2-methyltridec-6-yne.

Molecular Properties

Compound Name4,8-dimethoxy-2-methyltridec-6-yne
PubChem CID88958308
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name4,8-dimethoxy-2-methyltridec-6-yne
SMILESCCCCCC(C#CCC(CC(C)C)OC)OC
InChIInChI=1S/C16H30O2/c1-6-7-8-10-15(17-4)11-9-12-16(18-5)13-14(2)3/h14-16H,6-8,10,12-13H2,1-5H3
InChIKeyPSWSSVQNWGXAJZ-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethoxy-2-methyltridec-6-yne?
The IUPAC name of 4,8-dimethoxy-2-methyltridec-6-yne (CID 88958308) is 4,8-dimethoxy-2-methyltridec-6-yne.
What is the SMILES notation for 4,8-dimethoxy-2-methyltridec-6-yne?
The canonical SMILES for 4,8-dimethoxy-2-methyltridec-6-yne is CCCCCC(C#CCC(CC(C)C)OC)OC.
What is the InChIKey of 4,8-dimethoxy-2-methyltridec-6-yne?
The InChIKey is PSWSSVQNWGXAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-7-8-10-15(17-4)11-9-12-16(18-5)13-14(2)3/h14-16H,6-8,10,12-13H2,1-5H3.
What are the key properties of 4,8-dimethoxy-2-methyltridec-6-yne?
4,8-dimethoxy-2-methyltridec-6-yne has a molecular weight of 254.41 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethoxy-2-methyltridec-6-yne is sourced from PubChem (CID 88958308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).