3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol

C9H20O3 — CID 87799633

IUPAC3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol
SMILESCC(O)C(C(C)(C)O)C(C)(C)O
InChIInChI=1S/C9H20O3/c1-6(10)7(8(2,3)11)9(4,5)12/h6-7,10-12H,1-5H3
InChIKeyNFBBKGZDHILAMJ-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.53
Rot. Bonds3

About 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol

3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol (PubChem CID 87799633) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol
PubChem CID87799633
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol
SMILESCC(O)C(C(C)(C)O)C(C)(C)O
InChIInChI=1S/C9H20O3/c1-6(10)7(8(2,3)11)9(4,5)12/h6-7,10-12H,1-5H3
InChIKeyNFBBKGZDHILAMJ-UHFFFAOYSA-N
XLogP0.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol?
The IUPAC name of 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol (CID 87799633) is 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol.
What is the SMILES notation for 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol?
The canonical SMILES for 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol is CC(O)C(C(C)(C)O)C(C)(C)O.
What is the InChIKey of 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol?
The InChIKey is NFBBKGZDHILAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-6(10)7(8(2,3)11)9(4,5)12/h6-7,10-12H,1-5H3.
What are the key properties of 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol?
3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol has a molecular weight of 176.26 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol is sourced from PubChem (CID 87799633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).