2,2,5,5,7-pentamethyloctane-1,4,6-triol

C13H28O3 — CID 175140928

IUPAC2,2,5,5,7-pentamethyloctane-1,4,6-triol
SMILESCC(C)C(O)C(C)(C)C(O)CC(C)(C)CO
InChIInChI=1S/C13H28O3/c1-9(2)11(16)13(5,6)10(15)7-12(3,4)8-14/h9-11,14-16H,7-8H2,1-6H3
InChIKeyFVSDEQKMRIXTPX-UHFFFAOYSA-N
MW232.36 g/mol
LogP1.80
Rot. Bonds6

About 2,2,5,5,7-pentamethyloctane-1,4,6-triol

2,2,5,5,7-pentamethyloctane-1,4,6-triol (PubChem CID 175140928) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 2,2,5,5,7-pentamethyloctane-1,4,6-triol.

Molecular Properties

Compound Name2,2,5,5,7-pentamethyloctane-1,4,6-triol
PubChem CID175140928
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name2,2,5,5,7-pentamethyloctane-1,4,6-triol
SMILESCC(C)C(O)C(C)(C)C(O)CC(C)(C)CO
InChIInChI=1S/C13H28O3/c1-9(2)11(16)13(5,6)10(15)7-12(3,4)8-14/h9-11,14-16H,7-8H2,1-6H3
InChIKeyFVSDEQKMRIXTPX-UHFFFAOYSA-N
XLogP1.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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2-ethyl-2,5,7,7-tetramethyloctane-1,3,4,8-tetrol
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2,2,4,6-tetramethylheptan-1-ol
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(2R,3R)-2,4-dimethyl-2-prop-1-en-2-ylpentane-1,3-diol
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2,4-dimethyl-2-propylpentane-1,3-diol
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2,2-dimethylpropane-1,3-diol;hydrobromide
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2,2-dimethylpropane-1,3-diol;dihydrochloride
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CID 87364467
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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5,7-pentamethyloctane-1,4,6-triol?
The IUPAC name of 2,2,5,5,7-pentamethyloctane-1,4,6-triol (CID 175140928) is 2,2,5,5,7-pentamethyloctane-1,4,6-triol.
What is the SMILES notation for 2,2,5,5,7-pentamethyloctane-1,4,6-triol?
The canonical SMILES for 2,2,5,5,7-pentamethyloctane-1,4,6-triol is CC(C)C(O)C(C)(C)C(O)CC(C)(C)CO.
What is the InChIKey of 2,2,5,5,7-pentamethyloctane-1,4,6-triol?
The InChIKey is FVSDEQKMRIXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c1-9(2)11(16)13(5,6)10(15)7-12(3,4)8-14/h9-11,14-16H,7-8H2,1-6H3.
What are the key properties of 2,2,5,5,7-pentamethyloctane-1,4,6-triol?
2,2,5,5,7-pentamethyloctane-1,4,6-triol has a molecular weight of 232.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5,7-pentamethyloctane-1,4,6-triol is sourced from PubChem (CID 175140928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).