(9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid

C16H20Br2O4 — CID 162942965

IUPAC(9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
SMILESO=C(O)CCCC#CC=C[C@@H](O)[C@@H](O)CCC=C(Br)C=CBr
InChIInChI=1S/C16H20Br2O4/c17-12-11-13(18)7-6-9-15(20)14(19)8-4-2-1-3-5-10-16(21)22/h4,7-8,11-12,14-15,19-20H,3,5-6,9-10H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyOGYZPLNGMUVBNX-CABCVRRESA-N
MW436.14 g/mol
LogP3.49
Rot. Bonds9

About (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid

(9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid (PubChem CID 162942965) has the molecular formula C16H20Br2O4 and a molecular weight of 436.14 g/mol. Its IUPAC name is (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid.

Molecular Properties

Compound Name(9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
PubChem CID162942965
Molecular FormulaC16H20Br2O4
Molecular Weight436.14 g/mol
Exact Mass433.97
IUPAC Name(9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
SMILESO=C(O)CCCC#CC=C[C@@H](O)[C@@H](O)CCC=C(Br)C=CBr
InChIInChI=1S/C16H20Br2O4/c17-12-11-13(18)7-6-9-15(20)14(19)8-4-2-1-3-5-10-16(21)22/h4,7-8,11-12,14-15,19-20H,3,5-6,9-10H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyOGYZPLNGMUVBNX-CABCVRRESA-N
XLogP3.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.14
LogP ≤ 53.49
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
(9S,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
CID 162968226
(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid
CID 102213703
dodec-5-en-7-yn-4-ol
CID 71331023
(E)-9-hydroperoxyoctadec-10-en-12-ynoic acid
CID 131850370
(E)-19-hydroxyicos-17-en-13,15-diynoic acid
CID 24740611
(E)-18-bromononadec-17-en-5,7,15-triynoic acid
CID 10067255
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid
CID 89190263
18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid
CID 71446693
7,8-dihydroxyhexadecanedioic acid
CID 14556981
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
The IUPAC name of (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid (CID 162942965) is (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid.
What is the SMILES notation for (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
The canonical SMILES for (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid is O=C(O)CCCC#CC=C[C@@H](O)[C@@H](O)CCC=C(Br)C=CBr.
What is the InChIKey of (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
The InChIKey is OGYZPLNGMUVBNX-CABCVRRESA-N. The full InChI is InChI=1S/C16H20Br2O4/c17-12-11-13(18)7-6-9-15(20)14(19)8-4-2-1-3-5-10-16(21)22/h4,7-8,11-12,14-15,19-20H,3,5-6,9-10H2,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
(9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid has a molecular weight of 436.14 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-14,16-dibromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid is sourced from PubChem (CID 162942965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).