(3S)-2,2,4,4-tetramethylpentane-1,3-diol

C9H20O2 — CID 59590927

IUPAC(3S)-2,2,4,4-tetramethylpentane-1,3-diol
SMILESCC(C)(C)[C@H](O)C(C)(C)CO
InChIInChI=1S/C9H20O2/c1-8(2,3)7(11)9(4,5)6-10/h7,10-11H,6H2,1-5H3/t7-/m0/s1
InChIKeyOQGLREGMROLUAQ-ZETCQYMHSA-N
MW160.26 g/mol
LogP1.41
Rot. Bonds2

About (3S)-2,2,4,4-tetramethylpentane-1,3-diol

(3S)-2,2,4,4-tetramethylpentane-1,3-diol (PubChem CID 59590927) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is (3S)-2,2,4,4-tetramethylpentane-1,3-diol.

Molecular Properties

Compound Name(3S)-2,2,4,4-tetramethylpentane-1,3-diol
PubChem CID59590927
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name(3S)-2,2,4,4-tetramethylpentane-1,3-diol
SMILESCC(C)(C)[C@H](O)C(C)(C)CO
InChIInChI=1S/C9H20O2/c1-8(2,3)7(11)9(4,5)6-10/h7,10-11H,6H2,1-5H3/t7-/m0/s1
InChIKeyOQGLREGMROLUAQ-ZETCQYMHSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2,4,4-tetramethylpentane-1,3-diol?
The IUPAC name of (3S)-2,2,4,4-tetramethylpentane-1,3-diol (CID 59590927) is (3S)-2,2,4,4-tetramethylpentane-1,3-diol.
What is the SMILES notation for (3S)-2,2,4,4-tetramethylpentane-1,3-diol?
The canonical SMILES for (3S)-2,2,4,4-tetramethylpentane-1,3-diol is CC(C)(C)[C@H](O)C(C)(C)CO.
What is the InChIKey of (3S)-2,2,4,4-tetramethylpentane-1,3-diol?
The InChIKey is OQGLREGMROLUAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H20O2/c1-8(2,3)7(11)9(4,5)6-10/h7,10-11H,6H2,1-5H3/t7-/m0/s1.
What are the key properties of (3S)-2,2,4,4-tetramethylpentane-1,3-diol?
(3S)-2,2,4,4-tetramethylpentane-1,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,4,4-tetramethylpentane-1,3-diol is sourced from PubChem (CID 59590927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).