(9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate

C23H46O3 — CID 58097483

IUPAC(9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate
SMILESCCCC(C)(C)CCCCCC(O)CCCCCC(C)(C)CCOC=O
InChIInChI=1S/C23H46O3/c1-6-15-22(2,3)16-11-7-9-13-21(25)14-10-8-12-17-23(4,5)18-19-26-20-24/h20-21,25H,6-19H2,1-5H3
InChIKeyIGYKSFJLDLYIOP-UHFFFAOYSA-N
MW370.62 g/mol
LogP6.66
Rot. Bonds18

About (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate

(9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate (PubChem CID 58097483) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate.

Molecular Properties

Compound Name(9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate
PubChem CID58097483
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Name(9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate
SMILESCCCC(C)(C)CCCCCC(O)CCCCCC(C)(C)CCOC=O
InChIInChI=1S/C23H46O3/c1-6-15-22(2,3)16-11-7-9-13-21(25)14-10-8-12-17-23(4,5)18-19-26-20-24/h20-21,25H,6-19H2,1-5H3
InChIKeyIGYKSFJLDLYIOP-UHFFFAOYSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-hydroxyheptadecyl formate
CID 135177819
4-hydroxy-10,10-dimethyltridecanoic acid
CID 139805466
4-hydroxyoctyl formate
CID 134918328
3-hydroxy-10,10-dimethyltridecanoic acid
CID 139805418
3,3,15,15-tetramethylheptadecane-1,9,17-triol
CID 59660187
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
(11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate
CID 174247069
octadecane-8,11-diol
CID 101412726
9,9-dimethyldecan-4-ol
CID 18798749
10,10-dimethylundecyl formate
CID 91170275
2,2-dimethyldodecan-6-ol
CID 175569881

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate?
The IUPAC name of (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate (CID 58097483) is (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate.
What is the SMILES notation for (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate?
The canonical SMILES for (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate is CCCC(C)(C)CCCCCC(O)CCCCCC(C)(C)CCOC=O.
What is the InChIKey of (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate?
The InChIKey is IGYKSFJLDLYIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3/c1-6-15-22(2,3)16-11-7-9-13-21(25)14-10-8-12-17-23(4,5)18-19-26-20-24/h20-21,25H,6-19H2,1-5H3.
What are the key properties of (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate?
(9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate has a molecular weight of 370.62 g/mol, XLogP of 6.66, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate is sourced from PubChem (CID 58097483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).