3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol

C21H44O3 — CID 54162131

IUPAC3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol
SMILESCC(CCC(COCC(O)CO)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C21H44O3/c1-16(11-20(3,4)5)9-10-18(14-24-15-19(23)13-22)17(2)12-21(6,7)8/h16-19,22-23H,9-15H2,1-8H3
InChIKeyOPDUKGOKEFVHLD-UHFFFAOYSA-N
MW344.58 g/mol
LogP4.90
Rot. Bonds11

About 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol

3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol (PubChem CID 54162131) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol
PubChem CID54162131
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol
SMILESCC(CCC(COCC(O)CO)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C21H44O3/c1-16(11-20(3,4)5)9-10-18(14-24-15-19(23)13-22)17(2)12-21(6,7)8/h16-19,22-23H,9-15H2,1-8H3
InChIKeyOPDUKGOKEFVHLD-UHFFFAOYSA-N
XLogP4.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol?
The IUPAC name of 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol (CID 54162131) is 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol is CC(CCC(COCC(O)CO)C(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol?
The InChIKey is OPDUKGOKEFVHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3/c1-16(11-20(3,4)5)9-10-18(14-24-15-19(23)13-22)17(2)12-21(6,7)8/h16-19,22-23H,9-15H2,1-8H3.
What are the key properties of 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol?
3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol has a molecular weight of 344.58 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propane-1,2-diol is sourced from PubChem (CID 54162131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).