ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate

C16H24O4 — CID 58373595

IUPACethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate
SMILESCCOC(=O)CCC[C@H](O)C#C/C=C/C=C/[C@H](O)CC
InChIInChI=1S/C16H24O4/c1-3-14(17)10-7-5-6-8-11-15(18)12-9-13-16(19)20-4-2/h5-7,10,14-15,17-18H,3-4,9,12-13H2,1-2H3/b6-5+,10-7+/t14-,15-/m1/s1
InChIKeyPHAHQVUEABMMLE-INUKKLBASA-N
MW280.36 g/mol
LogP1.97
Rot. Bonds8

About ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate

ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate (PubChem CID 58373595) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate.

Molecular Properties

Compound Nameethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate
PubChem CID58373595
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate
SMILESCCOC(=O)CCC[C@H](O)C#C/C=C/C=C/[C@H](O)CC
InChIInChI=1S/C16H24O4/c1-3-14(17)10-7-5-6-8-11-15(18)12-9-13-16(19)20-4-2/h5-7,10,14-15,17-18H,3-4,9,12-13H2,1-2H3/b6-5+,10-7+/t14-,15-/m1/s1
InChIKeyPHAHQVUEABMMLE-INUKKLBASA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
CID 75108497
ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
CID 58461641
ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate
CID 45275695
ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 163571161
ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate
CID 58373585
ethyl (5R)-5-hydroxyhept-6-ynoate
CID 14740271
(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium
CID 59003870
sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 161439169
ethyl (5R)-5-hydroxynonanoate
CID 118890324
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl 5-ethylheptanoate
CID 57319942

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate?
The IUPAC name of ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate (CID 58373595) is ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate.
What is the SMILES notation for ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate?
The canonical SMILES for ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate is CCOC(=O)CCC[C@H](O)C#C/C=C/C=C/[C@H](O)CC.
What is the InChIKey of ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate?
The InChIKey is PHAHQVUEABMMLE-INUKKLBASA-N. The full InChI is InChI=1S/C16H24O4/c1-3-14(17)10-7-5-6-8-11-15(18)12-9-13-16(19)20-4-2/h5-7,10,14-15,17-18H,3-4,9,12-13H2,1-2H3/b6-5+,10-7+/t14-,15-/m1/s1.
What are the key properties of ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate?
ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate has a molecular weight of 280.36 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate is sourced from PubChem (CID 58373595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).