(9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid

C16H21BrO4 — CID 162968226

IUPAC(9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
SMILESO=C(O)CCCC#CC=C[C@H](O)[C@@H](O)CCC=CC=CBr
InChIInChI=1S/C16H21BrO4/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h4-6,9-10,13-15,18-19H,3,7-8,11-12H2,(H,20,21)/t14-,15-/m0/s1
InChIKeyCMLHOHSLXZMHDU-GJZGRUSLSA-N
MW357.24 g/mol
LogP2.77
Rot. Bonds9

About (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid

(9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid (PubChem CID 162968226) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid.

Molecular Properties

Compound Name(9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
PubChem CID162968226
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name(9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
SMILESO=C(O)CCCC#CC=C[C@H](O)[C@@H](O)CCC=CC=CBr
InChIInChI=1S/C16H21BrO4/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h4-6,9-10,13-15,18-19H,3,7-8,11-12H2,(H,20,21)/t14-,15-/m0/s1
InChIKeyCMLHOHSLXZMHDU-GJZGRUSLSA-N
XLogP2.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 52.77
H-Bond Donors ≤ 53
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

(7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
CID 56590257
(9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
CID 162942965
(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid
CID 102213703
(E)-19-hydroxyicos-17-en-13,15-diynoic acid
CID 24740611
(5S,8E,10E)-5-hydroxypentadeca-8,10-dien-6,14-diynoic acid
CID 45275265
dodec-5-en-7-yn-4-ol
CID 71331023
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid
CID 89190263
(E)-9-hydroperoxyoctadec-10-en-12-ynoic acid
CID 131850370
(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246879
(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
The IUPAC name of (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid (CID 162968226) is (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid.
What is the SMILES notation for (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
The canonical SMILES for (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid is O=C(O)CCCC#CC=C[C@H](O)[C@@H](O)CCC=CC=CBr.
What is the InChIKey of (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
The InChIKey is CMLHOHSLXZMHDU-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21BrO4/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h4-6,9-10,13-15,18-19H,3,7-8,11-12H2,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
(9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid has a molecular weight of 357.24 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid is sourced from PubChem (CID 162968226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).