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

C8H18O2 — CID 6950329

IUPAC(3S)-2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)[C@H](O)C(C)(C)CO
InChIInChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3/t7-/m0/s1
InChIKeyJCTXKRPTIMZBJT-ZETCQYMHSA-N
MW146.23 g/mol
LogP1.02
Rot. Bonds3

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

(3S)-2,2,4-trimethylpentane-1,3-diol (PubChem CID 6950329) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is (3S)-2,2,4-trimethylpentane-1,3-diol.

Molecular Properties

Compound Name(3S)-2,2,4-trimethylpentane-1,3-diol
PubChem CID6950329
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name(3S)-2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)[C@H](O)C(C)(C)CO
InChIInChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3/t7-/m0/s1
InChIKeyJCTXKRPTIMZBJT-ZETCQYMHSA-N
XLogP1.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.02
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-trimethylpentane-1,3-diol?
The IUPAC name of (3S)-2,2,4-trimethylpentane-1,3-diol (CID 6950329) is (3S)-2,2,4-trimethylpentane-1,3-diol.
What is the SMILES notation for (3S)-2,2,4-trimethylpentane-1,3-diol?
The canonical SMILES for (3S)-2,2,4-trimethylpentane-1,3-diol is CC(C)[C@H](O)C(C)(C)CO.
What is the InChIKey of (3S)-2,2,4-trimethylpentane-1,3-diol?
The InChIKey is JCTXKRPTIMZBJT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of (3S)-2,2,4-trimethylpentane-1,3-diol?
(3S)-2,2,4-trimethylpentane-1,3-diol has a molecular weight of 146.23 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,4-trimethylpentane-1,3-diol is sourced from PubChem (CID 6950329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).