3,3,15,15-tetramethylheptadecane-1,9,17-triol

C21H44O3 — CID 59660187

IUPAC3,3,15,15-tetramethylheptadecane-1,9,17-triol
SMILESCC(C)(CCO)CCCCCC(O)CCCCCC(C)(C)CCO
InChIInChI=1S/C21H44O3/c1-20(2,15-17-22)13-9-5-7-11-19(24)12-8-6-10-14-21(3,4)16-18-23/h19,22-24H,5-18H2,1-4H3
InChIKeyRASJDZGBXMZABE-UHFFFAOYSA-N
MW344.58 g/mol
LogP5.07
Rot. Bonds16

About 3,3,15,15-tetramethylheptadecane-1,9,17-triol

3,3,15,15-tetramethylheptadecane-1,9,17-triol (PubChem CID 59660187) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 3,3,15,15-tetramethylheptadecane-1,9,17-triol.

Molecular Properties

Compound Name3,3,15,15-tetramethylheptadecane-1,9,17-triol
PubChem CID59660187
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name3,3,15,15-tetramethylheptadecane-1,9,17-triol
SMILESCC(C)(CCO)CCCCCC(O)CCCCCC(C)(C)CCO
InChIInChI=1S/C21H44O3/c1-20(2,15-17-22)13-9-5-7-11-19(24)12-8-6-10-14-21(3,4)16-18-23/h19,22-24H,5-18H2,1-4H3
InChIKeyRASJDZGBXMZABE-UHFFFAOYSA-N
XLogP5.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 55.07
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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Related Compounds

14-[1-(methoxymethyl)cyclopropyl]-3,3-dimethyltetradecane-1,9-diol
CID 66919588
2,2-dimethylpentadecane-1,8-diol
CID 59660181
2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol
CID 159939869
2,14-dimethylpentadecane-2,8,14-triol
CID 88582277
15-methylhexadecane-1,12,15-triol
CID 90439897
3,3-dimethyloctan-1-ol
CID 18704344
4-hydroxy-10,10-dimethyltridecanoic acid
CID 139805466
10,13-dimethyltetradecane-1,3,10,13-tetrol
CID 88708863
7,7,9-trimethyldecane-1,3-diol
CID 57089322
3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
CID 59660095
hexadecane-1,8,16-triol
CID 11403100
heptacosane-1,10,27-triol
CID 56980866

Frequently Asked Questions

What is the IUPAC name of 3,3,15,15-tetramethylheptadecane-1,9,17-triol?
The IUPAC name of 3,3,15,15-tetramethylheptadecane-1,9,17-triol (CID 59660187) is 3,3,15,15-tetramethylheptadecane-1,9,17-triol.
What is the SMILES notation for 3,3,15,15-tetramethylheptadecane-1,9,17-triol?
The canonical SMILES for 3,3,15,15-tetramethylheptadecane-1,9,17-triol is CC(C)(CCO)CCCCCC(O)CCCCCC(C)(C)CCO.
What is the InChIKey of 3,3,15,15-tetramethylheptadecane-1,9,17-triol?
The InChIKey is RASJDZGBXMZABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3/c1-20(2,15-17-22)13-9-5-7-11-19(24)12-8-6-10-14-21(3,4)16-18-23/h19,22-24H,5-18H2,1-4H3.
What are the key properties of 3,3,15,15-tetramethylheptadecane-1,9,17-triol?
3,3,15,15-tetramethylheptadecane-1,9,17-triol has a molecular weight of 344.58 g/mol, XLogP of 5.07, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,15,15-tetramethylheptadecane-1,9,17-triol is sourced from PubChem (CID 59660187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).