2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol

C45H94O5 — CID 159939869

IUPAC2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol
SMILESCC(C)(CO)CCCCCCC(O)CCCCCCC(C)(C)CO.CCC(C)(C)CCCCCCCC(O)CCCCCCCC(C)(C)CO
InChIInChI=1S/C24H50O2.C21H44O3/c1-6-23(2,3)19-15-11-7-9-13-17-22(26)18-14-10-8-12-16-20-24(4,5)21-25;1-20(2,17-22)15-11-7-5-9-13-19(24)14-10-6-8-12-16-21(3,4)18-23/h22,25-26H,6-21H2,1-5H3;19,22-24H,5-18H2,1-4H3
InChIKeyOASWESQRFZXTFP-UHFFFAOYSA-N
MW715.24 g/mol
LogP12.33
Rot. Bonds34

About 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol

2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol (PubChem CID 159939869) has the molecular formula C45H94O5 and a molecular weight of 715.24 g/mol. Its IUPAC name is 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol.

Molecular Properties

Compound Name2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol
PubChem CID159939869
Molecular FormulaC45H94O5
Molecular Weight715.24 g/mol
Exact Mass714.71
IUPAC Name2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol
SMILESCC(C)(CO)CCCCCCC(O)CCCCCCC(C)(C)CO.CCC(C)(C)CCCCCCCC(O)CCCCCCCC(C)(C)CO
InChIInChI=1S/C24H50O2.C21H44O3/c1-6-23(2,3)19-15-11-7-9-13-17-22(26)18-14-10-8-12-16-20-24(4,5)21-25;1-20(2,17-22)15-11-7-5-9-13-19(24)14-10-6-8-12-16-21(3,4)18-23/h22,25-26H,6-21H2,1-5H3;19,22-24H,5-18H2,1-4H3
InChIKeyOASWESQRFZXTFP-UHFFFAOYSA-N
XLogP12.33
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.24
LogP ≤ 512.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpentadecane-1,8-diol
CID 59660181
3,3,15,15-tetramethylheptadecane-1,9,17-triol
CID 59660187
3,3,9,9-tetramethylundecane
CID 20661116
3,3,19,19-tetramethylhenicosane
CID 123780647
10-methoxy-2,2,10-trimethylundecane-1,6-diol
CID 88879135
2,2-dimethyldecan-1-ol
CID 520069
10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one
CID 59125140
2,14-dimethylpentadecane-2,8,14-triol
CID 88582277
4-hydroxy-10,10-dimethyltridecanoic acid
CID 139805466
2,7,7-trimethylnonan-3-ol
CID 162360269
9,9-dimethyldecan-4-ol
CID 18798749
9,9-dimethyldecan-3-ol
CID 156689502

Frequently Asked Questions

What is the IUPAC name of 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol?
The IUPAC name of 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol (CID 159939869) is 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol.
What is the SMILES notation for 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol?
The canonical SMILES for 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol is CC(C)(CO)CCCCCCC(O)CCCCCCC(C)(C)CO.CCC(C)(C)CCCCCCCC(O)CCCCCCCC(C)(C)CO.
What is the InChIKey of 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol?
The InChIKey is OASWESQRFZXTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O2.C21H44O3/c1-6-23(2,3)19-15-11-7-9-13-17-22(26)18-14-10-8-12-16-20-24(4,5)21-25;1-20(2,17-22)15-11-7-5-9-13-19(24)14-10-6-8-12-16-21(3,4)18-23/h22,25-26H,6-21H2,1-5H3;19,22-24H,5-18H2,1-4H3.
What are the key properties of 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol?
2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol has a molecular weight of 715.24 g/mol, XLogP of 12.33, 34 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol is sourced from PubChem (CID 159939869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).