(E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol

C14H18O3 — CID 163041280

IUPAC(E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol
SMILESC=CC(C)(C)OC/C=C/C#CC#C[C@@H](O)CO
InChIInChI=1S/C14H18O3/c1-4-14(2,3)17-11-9-7-5-6-8-10-13(16)12-15/h4,7,9,13,15-16H,1,11-12H2,2-3H3/b9-7+/t13-/m1/s1
InChIKeyZDRAVVZFZYIQOC-BUUCAEBMSA-N
MW234.29 g/mol
LogP0.88
Rot. Bonds5

About (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol

(E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol (PubChem CID 163041280) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol.

Molecular Properties

Compound Name(E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol
PubChem CID163041280
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol
SMILESC=CC(C)(C)OC/C=C/C#CC#C[C@@H](O)CO
InChIInChI=1S/C14H18O3/c1-4-14(2,3)17-11-9-7-5-6-8-10-13(16)12-15/h4,7,9,13,15-16H,1,11-12H2,2-3H3/b9-7+/t13-/m1/s1
InChIKeyZDRAVVZFZYIQOC-BUUCAEBMSA-N
XLogP0.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(e)-10-(1,1-Dimethyl-2-propenyloxy)-2-decene-4,6,8-triyn-1-ol
CID 129845832
1-Hydroxy-2-tert-butoxy-3-butene
CID 19025070
2-Methyl-2-(5-methylhex-3-en-2-yloxy)propan-1-ol
CID 85957747
2-(5,5-Dimethylhex-3-en-2-yloxy)-2-methylpropan-1-ol
CID 85957763
2-methyl-2-[(Z,2S)-pent-3-en-2-yl]oxypropan-1-ol
CID 89313666
2-[(2-Methylpropan-2-yl)oxy]pent-3-en-1-ol
CID 141066884
2-methyl-2-[(E)-2-methylhex-3-en-2-yl]oxypropan-1-ol
CID 141089271
1-(2-Methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)propan-2-ol
CID 166519569
9-(2-Methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol
CID 163041279
2-[(2-Methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol
CID 163048453
(E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol
CID 163048454

Frequently Asked Questions

What is the IUPAC name of (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol?
The IUPAC name of (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol (CID 163041280) is (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol.
What is the SMILES notation for (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol?
The canonical SMILES for (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol is C=CC(C)(C)OC/C=C/C#CC#C[C@@H](O)CO.
What is the InChIKey of (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol?
The InChIKey is ZDRAVVZFZYIQOC-BUUCAEBMSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-14(2,3)17-11-9-7-5-6-8-10-13(16)12-15/h4,7,9,13,15-16H,1,11-12H2,2-3H3/b9-7+/t13-/m1/s1.
What are the key properties of (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol?
(E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol has a molecular weight of 234.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol is sourced from PubChem (CID 163041280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).