1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane

C40H84O6 — CID 159703510

IUPAC1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
SMILESCCCCCCCCC(C)C(OCC)(OCC)OCC.CCCCCCCCC(C)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C23H48O3.C17H36O3/c1-6-10-14-15-16-17-18-22(5)23(24-19-11-7-2,25-20-12-8-3)26-21-13-9-4;1-6-10-11-12-13-14-15-16(5)17(18-7-2,19-8-3)20-9-4/h22H,6-21H2,1-5H3;16H,6-15H2,1-5H3
InChIKeyMXXORDXIDZZOSE-UHFFFAOYSA-N
MW661.11 g/mol
LogP12.61
Rot. Bonds34

About 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane

1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane (PubChem CID 159703510) has the molecular formula C40H84O6 and a molecular weight of 661.11 g/mol. Its IUPAC name is 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane.

Molecular Properties

Compound Name1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
PubChem CID159703510
Molecular FormulaC40H84O6
Molecular Weight661.11 g/mol
Exact Mass660.63
IUPAC Name1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
SMILESCCCCCCCCC(C)C(OCC)(OCC)OCC.CCCCCCCCC(C)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C23H48O3.C17H36O3/c1-6-10-14-15-16-17-18-22(5)23(24-19-11-7-2,25-20-12-8-3)26-21-13-9-4;1-6-10-11-12-13-14-15-16(5)17(18-7-2,19-8-3)20-9-4/h22H,6-21H2,1-5H3;16H,6-15H2,1-5H3
InChIKeyMXXORDXIDZZOSE-UHFFFAOYSA-N
XLogP12.61
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.11
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane?
The IUPAC name of 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane (CID 159703510) is 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane.
What is the SMILES notation for 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane?
The canonical SMILES for 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane is CCCCCCCCC(C)C(OCC)(OCC)OCC.CCCCCCCCC(C)C(OCCCC)(OCCCC)OCCCC.
What is the InChIKey of 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane?
The InChIKey is MXXORDXIDZZOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O3.C17H36O3/c1-6-10-14-15-16-17-18-22(5)23(24-19-11-7-2,25-20-12-8-3)26-21-13-9-4;1-6-10-11-12-13-14-15-16(5)17(18-7-2,19-8-3)20-9-4/h22H,6-21H2,1-5H3;16H,6-15H2,1-5H3.
What are the key properties of 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane?
1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane has a molecular weight of 661.11 g/mol, XLogP of 12.61, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane is sourced from PubChem (CID 159703510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).