3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol

C13H24O3 — CID 102282318

IUPAC3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol
SMILESC=CC(C)CC/C=C(\C)COCC(O)CO
InChIInChI=1S/C13H24O3/c1-4-11(2)6-5-7-12(3)9-16-10-13(15)8-14/h4,7,11,13-15H,1,5-6,8-10H2,2-3H3/b12-7+
InChIKeyOEFFXKRVLHAHSE-KPKJPENVSA-N
MW228.33 g/mol
LogP1.90
Rot. Bonds9

About 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol

3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol (PubChem CID 102282318) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol
PubChem CID102282318
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol
SMILESC=CC(C)CC/C=C(\C)COCC(O)CO
InChIInChI=1S/C13H24O3/c1-4-11(2)6-5-7-12(3)9-16-10-13(15)8-14/h4,7,11,13-15H,1,5-6,8-10H2,2-3H3/b12-7+
InChIKeyOEFFXKRVLHAHSE-KPKJPENVSA-N
XLogP1.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aureonitol
CID 25064137
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol
CID 44360606
(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol
CID 164608932
(2R,3S,4R)-2-[(1E)-1,3-Butadienyl]-4-[(1E,3E)-1,3-pentadienyl]tetrahydrofuran-3-ol
CID 24764408
3-(3,7-Dimethyl-octa-2,6-dienyloxy)-propane-1,2-diol
CID 44361107
2,3-di-O-dihydro-14,15-geranylgeranyl glycerol
CID 15545521
2-(Buta-1,3-dien-1-YL)-4-(penta-1,3-dien-1-YL)oxolan-3-OL
CID 71353983
2-(3,7-Dimethyl-octa-2,6-dienyloxy)-propane-1,3-diol
CID 44360607
(2S,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-ol
CID 164623701
(-)-(R)-1-O-Geranylgeranylglycerol
CID 11581375
(2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-ol
CID 102601442
2-[3-(2-Methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol
CID 18959857

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol?
The IUPAC name of 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol (CID 102282318) is 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol?
The canonical SMILES for 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol is C=CC(C)CC/C=C(\C)COCC(O)CO.
What is the InChIKey of 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol?
The InChIKey is OEFFXKRVLHAHSE-KPKJPENVSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-11(2)6-5-7-12(3)9-16-10-13(15)8-14/h4,7,11,13-15H,1,5-6,8-10H2,2-3H3/b12-7+.
What are the key properties of 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol?
3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol has a molecular weight of 228.33 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2,6-dimethylocta-2,7-dienoxy]propane-1,2-diol is sourced from PubChem (CID 102282318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).