2,2,12,12-tetramethyltridecane-1,7,13-triol

C17H36O3 — CID 10446840

IUPAC2,2,12,12-tetramethyltridecane-1,7,13-triol
SMILESCC(C)(CO)CCCCC(O)CCCCC(C)(C)CO
InChIInChI=1S/C17H36O3/c1-16(2,13-18)11-7-5-9-15(20)10-6-8-12-17(3,4)14-19/h15,18-20H,5-14H2,1-4H3
InChIKeyHAACCVDHAVGIPR-UHFFFAOYSA-N
MW288.47 g/mol
LogP3.51
Rot. Bonds12

About 2,2,12,12-tetramethyltridecane-1,7,13-triol

2,2,12,12-tetramethyltridecane-1,7,13-triol (PubChem CID 10446840) has the molecular formula C17H36O3 and a molecular weight of 288.47 g/mol. Its IUPAC name is 2,2,12,12-tetramethyltridecane-1,7,13-triol.

Molecular Properties

Compound Name2,2,12,12-tetramethyltridecane-1,7,13-triol
PubChem CID10446840
Molecular FormulaC17H36O3
Molecular Weight288.47 g/mol
Exact Mass288.27
IUPAC Name2,2,12,12-tetramethyltridecane-1,7,13-triol
SMILESCC(C)(CO)CCCCC(O)CCCCC(C)(C)CO
InChIInChI=1S/C17H36O3/c1-16(2,13-18)11-7-5-9-15(20)10-6-8-12-17(3,4)14-19/h15,18-20H,5-14H2,1-4H3
InChIKeyHAACCVDHAVGIPR-UHFFFAOYSA-N
XLogP3.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.47
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,12,12-tetramethyltridecane-1,7,13-triol?
The IUPAC name of 2,2,12,12-tetramethyltridecane-1,7,13-triol (CID 10446840) is 2,2,12,12-tetramethyltridecane-1,7,13-triol.
What is the SMILES notation for 2,2,12,12-tetramethyltridecane-1,7,13-triol?
The canonical SMILES for 2,2,12,12-tetramethyltridecane-1,7,13-triol is CC(C)(CO)CCCCC(O)CCCCC(C)(C)CO.
What is the InChIKey of 2,2,12,12-tetramethyltridecane-1,7,13-triol?
The InChIKey is HAACCVDHAVGIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3/c1-16(2,13-18)11-7-5-9-15(20)10-6-8-12-17(3,4)14-19/h15,18-20H,5-14H2,1-4H3.
What are the key properties of 2,2,12,12-tetramethyltridecane-1,7,13-triol?
2,2,12,12-tetramethyltridecane-1,7,13-triol has a molecular weight of 288.47 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,12,12-tetramethyltridecane-1,7,13-triol is sourced from PubChem (CID 10446840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).