3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol

C9H18O3 — CID 57104300

IUPAC3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol
SMILESCC(CCO)=C(CCO)CCO
InChIInChI=1S/C9H18O3/c1-8(2-5-10)9(3-6-11)4-7-12/h10-12H,2-7H2,1H3
InChIKeyUDAQKXGMPIRYLW-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.45
Rot. Bonds6

About 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol

3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol (PubChem CID 57104300) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol
PubChem CID57104300
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol
SMILESCC(CCO)=C(CCO)CCO
InChIInChI=1S/C9H18O3/c1-8(2-5-10)9(3-6-11)4-7-12/h10-12H,2-7H2,1H3
InChIKeyUDAQKXGMPIRYLW-UHFFFAOYSA-N
XLogP0.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol?
The IUPAC name of 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol (CID 57104300) is 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol.
What is the SMILES notation for 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol?
The canonical SMILES for 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol is CC(CCO)=C(CCO)CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol?
The InChIKey is UDAQKXGMPIRYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2-5-10)9(3-6-11)4-7-12/h10-12H,2-7H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol?
3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol has a molecular weight of 174.24 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-4-methylhex-3-ene-1,6-diol is sourced from PubChem (CID 57104300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).