(E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol

C17H18O2 — CID 163048454

IUPAC(E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol
SMILESCC#CC#CC#CC#C/C=C/[C@H](CO)OC(C)(C)C
InChIInChI=1S/C17H18O2/c1-5-6-7-8-9-10-11-12-13-14-16(15-18)19-17(2,3)4/h13-14,16,18H,15H2,1-4H3/b14-13+/t16-/m1/s1
InChIKeyZLSVDVPVDVZXQC-FIFPYPGSSA-N
MW254.33 g/mol
LogP1.75
Rot. Bonds3

About (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol

(E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol (PubChem CID 163048454) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol.

Molecular Properties

Compound Name(E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol
PubChem CID163048454
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol
SMILESCC#CC#CC#CC#C/C=C/[C@H](CO)OC(C)(C)C
InChIInChI=1S/C17H18O2/c1-5-6-7-8-9-10-11-12-13-14-16(15-18)19-17(2,3)4/h13-14,16,18H,15H2,1-4H3/b14-13+/t16-/m1/s1
InChIKeyZLSVDVPVDVZXQC-FIFPYPGSSA-N
XLogP1.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol with MolForge

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Related Compounds

(2R,3E,11E)-2-methoxytrideca-3,11-dien-5,7,9-triyn-1-ol
CID 101352147
[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
CID 162944363
(E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol
CID 163041280
(Z,2R)-1-prop-2-enoxyhex-3-en-2-ol
CID 135079442
2-Methyl-2-((1,2,4-trimethyl-2-penten-1-yl)oxy)-1-propanol
CID 85957692
2-Methoxytrideca-3,11-dien-5,7,9-triyn-1-ol
CID 86030549
(5E)-3-propan-2-yloxyhepta-1,5-dien-4-ol
CID 13263780
(2s,3z,5s)-5-Methoxy-5-methylhex-3-ene-1,2,6-triol
CID 129757276
(6-Methyl-2,3-dihydropyran-6-yl)methanol
CID 18364022
1-Hydroxy-2-tert-butoxy-3-butene
CID 19025070
3-[(E)-4-methylpent-2-enoxy]propane-1,2-diol
CID 21027154
3-(2-Hydroxyhex-4-en-3-yloxy)hex-4-en-2-ol
CID 57285634

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol?
The IUPAC name of (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol (CID 163048454) is (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol.
What is the SMILES notation for (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol?
The canonical SMILES for (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol is CC#CC#CC#CC#C/C=C/[C@H](CO)OC(C)(C)C.
What is the InChIKey of (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol?
The InChIKey is ZLSVDVPVDVZXQC-FIFPYPGSSA-N. The full InChI is InChI=1S/C17H18O2/c1-5-6-7-8-9-10-11-12-13-14-16(15-18)19-17(2,3)4/h13-14,16,18H,15H2,1-4H3/b14-13+/t16-/m1/s1.
What are the key properties of (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol?
(E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol has a molecular weight of 254.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[(2-methylpropan-2-yl)oxy]tridec-3-en-5,7,9,11-tetrayn-1-ol is sourced from PubChem (CID 163048454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).