[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate

C17H18O3 — CID 162944363

IUPAC[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
SMILESC/C=C/C#CC#CC#C/C=C/[C@H](CO)OC(=O)C(C)C
InChIInChI=1S/C17H18O3/c1-4-5-6-7-8-9-10-11-12-13-16(14-18)20-17(19)15(2)3/h4-5,12-13,15-16,18H,14H2,1-3H3/b5-4+,13-12+/t16-/m1/s1
InChIKeyRFSVINRTVSTZCD-OAAGCRRHSA-N
MW270.33 g/mol
LogP1.69
Rot. Bonds4

About [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate

[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate (PubChem CID 162944363) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
PubChem CID162944363
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
SMILESC/C=C/C#CC#CC#C/C=C/[C@H](CO)OC(=O)C(C)C
InChIInChI=1S/C17H18O3/c1-4-5-6-7-8-9-10-11-12-13-16(14-18)20-17(19)15(2)3/h4-5,12-13,15-16,18H,14H2,1-3H3/b5-4+,13-12+/t16-/m1/s1
InChIKeyRFSVINRTVSTZCD-OAAGCRRHSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
CID 162966552
[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate
CID 163190035
4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate
CID 85159008
[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate
CID 162857112
(3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol
CID 131751511
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
(3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol
CID 163034432
[(3R,5Z,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
CID 163190052
[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
CID 90470855
[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
CID 162971088
[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate
CID 92979959

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate (CID 162944363) is [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate is C/C=C/C#CC#CC#C/C=C/[C@H](CO)OC(=O)C(C)C.
What is the InChIKey of [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate?
The InChIKey is RFSVINRTVSTZCD-OAAGCRRHSA-N. The full InChI is InChI=1S/C17H18O3/c1-4-5-6-7-8-9-10-11-12-13-16(14-18)20-17(19)15(2)3/h4-5,12-13,15-16,18H,14H2,1-3H3/b5-4+,13-12+/t16-/m1/s1.
What are the key properties of [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate?
[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate has a molecular weight of 270.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate is sourced from PubChem (CID 162944363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).