[(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate

C19H26O3 — CID 101424590

IUPAC[(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate
SMILESCCC[C@H](O)CC/C=C/C=C/C#CC#CCCCOC(C)=O
InChIInChI=1S/C19H26O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,19,21H,3,12-17H2,1-2H3/b7-5+,11-9+/t19-/m0/s1
InChIKeyFBEHFIRKGJWGPO-FLMPCSKASA-N
MW302.41 g/mol
LogP3.39
Rot. Bonds9

About [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate

[(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate (PubChem CID 101424590) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate.

Molecular Properties

Compound Name[(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate
PubChem CID101424590
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate
SMILESCCC[C@H](O)CC/C=C/C=C/C#CC#CCCCOC(C)=O
InChIInChI=1S/C19H26O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,19,21H,3,12-17H2,1-2H3/b7-5+,11-9+/t19-/m0/s1
InChIKeyFBEHFIRKGJWGPO-FLMPCSKASA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadeca-8,10-dien-4,6-diyne-1,14-diol
CID 74932187
14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 73196738
14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 54455185
(2Z,8E,10E,14R)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol
CID 97297315
pentadeca-2,8,10-trien-4,6-diynyl acetate
CID 162933656
dec-2-en-4,6-diynyl acetate
CID 78385189
[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate
CID 44559589
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
CID 139252459
(8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol
CID 5315864
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
heptadeca-9,11-dienyl acetate
CID 168861599
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116

Frequently Asked Questions

What is the IUPAC name of [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate?
The IUPAC name of [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate (CID 101424590) is [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate.
What is the SMILES notation for [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate?
The canonical SMILES for [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate is CCC[C@H](O)CC/C=C/C=C/C#CC#CCCCOC(C)=O.
What is the InChIKey of [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate?
The InChIKey is FBEHFIRKGJWGPO-FLMPCSKASA-N. The full InChI is InChI=1S/C19H26O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,19,21H,3,12-17H2,1-2H3/b7-5+,11-9+/t19-/m0/s1.
What are the key properties of [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate?
[(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate has a molecular weight of 302.41 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate is sourced from PubChem (CID 101424590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).