3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol

C11H22O4 — CID 174900159

IUPAC3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol
SMILESCC(C)=CC(OCC(O)CO)C(C)(C)O
InChIInChI=1S/C11H22O4/c1-8(2)5-10(11(3,4)14)15-7-9(13)6-12/h5,9-10,12-14H,6-7H2,1-4H3
InChIKeyMIPSGZDAXCVVNT-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.46
Rot. Bonds6

About 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol

3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol (PubChem CID 174900159) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol.

Molecular Properties

Compound Name3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol
PubChem CID174900159
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol
SMILESCC(C)=CC(OCC(O)CO)C(C)(C)O
InChIInChI=1S/C11H22O4/c1-8(2)5-10(11(3,4)14)15-7-9(13)6-12/h5,9-10,12-14H,6-7H2,1-4H3
InChIKeyMIPSGZDAXCVVNT-UHFFFAOYSA-N
XLogP0.46
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylpent-3-en-2-yloxy)propane-1,2-diol
CID 173222430
2,4-dimethylpentane-2,3,4-triol;propane-1,2,3-triol
CID 161347790
3-[2-(2,3-dihydroxypropoxy)propan-2-yloxy]propane-1,2-diol
CID 22994800
1-[(2S)-2,3-dihydroxypropoxy]-1-hydroxypropan-2-one
CID 174650131
3-(2-hydroxy-2-methylpropoxy)propane-1,2-diol
CID 174900161
3-[1-[1-(2,3-dihydroxypropoxy)ethoxy]ethoxy]propane-1,2-diol
CID 87843229
2-[2-[2-[2-[3-[1-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]-3-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropan-2-yl]oxypropan-2-yl]oxy-2-[3-(1,3-dihydroxypropan-2-yloxy)-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]propane-1,3-diol
CID 89349229
3-(1-hydroxybut-2-enoxy)propane-1,2-diol
CID 91071629
3-(2-methylbut-3-en-2-yloxy)propane-1,2-diol
CID 171441788
3-(2,3-dihydroxypropoxy)-2-methylpropane-1,2-diol
CID 56623238
2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,3-diol
CID 134863020
3-(4-hydroxypentan-2-yloxy)propane-1,2-diol
CID 126566671

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol?
The IUPAC name of 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol (CID 174900159) is 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol.
What is the SMILES notation for 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol?
The canonical SMILES for 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol is CC(C)=CC(OCC(O)CO)C(C)(C)O.
What is the InChIKey of 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol?
The InChIKey is MIPSGZDAXCVVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-8(2)5-10(11(3,4)14)15-7-9(13)6-12/h5,9-10,12-14H,6-7H2,1-4H3.
What are the key properties of 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol?
3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol has a molecular weight of 218.29 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2,5-dimethylhex-4-en-3-yl)oxypropane-1,2-diol is sourced from PubChem (CID 174900159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).