(2R,3S)-2,4-dimethylpentane-1,3-diol

C7H16O2 — CID 11961388

IUPAC(2R,3S)-2,4-dimethylpentane-1,3-diol
SMILESCC(C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C7H16O2/c1-5(2)7(9)6(3)4-8/h5-9H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyKHVMKJQZHRKYEV-RQJHMYQMSA-N
MW132.20 g/mol
LogP0.63
Rot. Bonds3

About (2R,3S)-2,4-dimethylpentane-1,3-diol

(2R,3S)-2,4-dimethylpentane-1,3-diol (PubChem CID 11961388) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is (2R,3S)-2,4-dimethylpentane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2,4-dimethylpentane-1,3-diol
PubChem CID11961388
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name(2R,3S)-2,4-dimethylpentane-1,3-diol
SMILESCC(C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C7H16O2/c1-5(2)7(9)6(3)4-8/h5-9H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyKHVMKJQZHRKYEV-RQJHMYQMSA-N
XLogP0.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,4-dimethylpentane-1,3-diol?
The IUPAC name of (2R,3S)-2,4-dimethylpentane-1,3-diol (CID 11961388) is (2R,3S)-2,4-dimethylpentane-1,3-diol.
What is the SMILES notation for (2R,3S)-2,4-dimethylpentane-1,3-diol?
The canonical SMILES for (2R,3S)-2,4-dimethylpentane-1,3-diol is CC(C)[C@H](O)[C@H](C)CO.
What is the InChIKey of (2R,3S)-2,4-dimethylpentane-1,3-diol?
The InChIKey is KHVMKJQZHRKYEV-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H16O2/c1-5(2)7(9)6(3)4-8/h5-9H,4H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of (2R,3S)-2,4-dimethylpentane-1,3-diol?
(2R,3S)-2,4-dimethylpentane-1,3-diol has a molecular weight of 132.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,4-dimethylpentane-1,3-diol is sourced from PubChem (CID 11961388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).