2,2,3,3-tetramethylhexadecane-1,1,1-triol

C20H42O3 — CID 54385997

IUPAC2,2,3,3-tetramethylhexadecane-1,1,1-triol
SMILESCCCCCCCCCCCCCC(C)(C)C(C)(C)C(O)(O)O
InChIInChI=1S/C20H42O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19(4,5)20(21,22)23/h21-23H,6-17H2,1-5H3
InChIKeyVDGWJVUQLGXMLU-UHFFFAOYSA-N
MW330.55 g/mol
LogP5.37
Rot. Bonds14

About 2,2,3,3-tetramethylhexadecane-1,1,1-triol

2,2,3,3-tetramethylhexadecane-1,1,1-triol (PubChem CID 54385997) has the molecular formula C20H42O3 and a molecular weight of 330.55 g/mol. Its IUPAC name is 2,2,3,3-tetramethylhexadecane-1,1,1-triol.

Molecular Properties

Compound Name2,2,3,3-tetramethylhexadecane-1,1,1-triol
PubChem CID54385997
Molecular FormulaC20H42O3
Molecular Weight330.55 g/mol
Exact Mass330.31
IUPAC Name2,2,3,3-tetramethylhexadecane-1,1,1-triol
SMILESCCCCCCCCCCCCCC(C)(C)C(C)(C)C(O)(O)O
InChIInChI=1S/C20H42O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19(4,5)20(21,22)23/h21-23H,6-17H2,1-5H3
InChIKeyVDGWJVUQLGXMLU-UHFFFAOYSA-N
XLogP5.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.55
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethylhexadecane-1,1,1-triol?
The IUPAC name of 2,2,3,3-tetramethylhexadecane-1,1,1-triol (CID 54385997) is 2,2,3,3-tetramethylhexadecane-1,1,1-triol.
What is the SMILES notation for 2,2,3,3-tetramethylhexadecane-1,1,1-triol?
The canonical SMILES for 2,2,3,3-tetramethylhexadecane-1,1,1-triol is CCCCCCCCCCCCCC(C)(C)C(C)(C)C(O)(O)O.
What is the InChIKey of 2,2,3,3-tetramethylhexadecane-1,1,1-triol?
The InChIKey is VDGWJVUQLGXMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19(4,5)20(21,22)23/h21-23H,6-17H2,1-5H3.
What are the key properties of 2,2,3,3-tetramethylhexadecane-1,1,1-triol?
2,2,3,3-tetramethylhexadecane-1,1,1-triol has a molecular weight of 330.55 g/mol, XLogP of 5.37, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethylhexadecane-1,1,1-triol is sourced from PubChem (CID 54385997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).