3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol

C9H18O3 — CID 21027154

IUPAC3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol
SMILESCC(C)/C=C/COCC(O)CO
InChIInChI=1S/C9H18O3/c1-8(2)4-3-5-12-7-9(11)6-10/h3-4,8-11H,5-7H2,1-2H3/b4-3+
InChIKeyWDUDLCYSZRQRSU-ONEGZZNKSA-N
MW174.24 g/mol
LogP0.57
Rot. Bonds6

About 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol

3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol (PubChem CID 21027154) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol
PubChem CID21027154
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol
SMILESCC(C)/C=C/COCC(O)CO
InChIInChI=1S/C9H18O3/c1-8(2)4-3-5-12-7-9(11)6-10/h3-4,8-11H,5-7H2,1-2H3/b4-3+
InChIKeyWDUDLCYSZRQRSU-ONEGZZNKSA-N
XLogP0.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol
CID 44360606
3-(3,7-Dimethyl-octa-2,6-dienyloxy)-propane-1,2-diol
CID 44361107
2-(3,7-Dimethyl-octa-2,6-dienyloxy)-propane-1,3-diol
CID 44360607
(-)-(R)-1-O-Geranylgeranylglycerol
CID 11581375
(2R)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol
CID 155903127
(2S)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol
CID 155903128
(Z,2R)-1-prop-2-enoxyhex-3-en-2-ol
CID 135079442
Farnesyl glyceryl ether
CID 54390594
2-Methyl-2-((1,2,4-trimethyl-2-penten-1-yl)oxy)-1-propanol
CID 85957692
2-[(E)-pent-3-en-2-yl]oxyethanol
CID 10796766
(s)-3-O-(geranylgeranyl)glycerol
CID 12174936
(5E)-3-propan-2-yloxyhepta-1,5-dien-4-ol
CID 13263780

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol?
The IUPAC name of 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol (CID 21027154) is 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol?
The canonical SMILES for 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol is CC(C)/C=C/COCC(O)CO.
What is the InChIKey of 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol?
The InChIKey is WDUDLCYSZRQRSU-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2)4-3-5-12-7-9(11)6-10/h3-4,8-11H,5-7H2,1-2H3/b4-3+.
What are the key properties of 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol?
3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol has a molecular weight of 174.24 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol is sourced from PubChem (CID 21027154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).