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

C16H21BrO4 — CID 56590257

IUPAC(7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
SMILESO=C(O)CCCC#C/C=C/[C@@H](O)[C@H](O)CC/C=C/C=C\Br
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)/b5-4+,10-6+,13-9-/t14-,15-/m1/s1
InChIKeyCMLHOHSLXZMHDU-PPZINEESSA-N
MW357.24 g/mol
LogP2.77
Rot. Bonds9

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

(7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid (PubChem CID 56590257) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is (7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid.

Molecular Properties

Compound Name(7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
PubChem CID56590257
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name(7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
SMILESO=C(O)CCCC#C/C=C/[C@@H](O)[C@H](O)CC/C=C/C=C\Br
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)/b5-4+,10-6+,13-9-/t14-,15-/m1/s1
InChIKeyCMLHOHSLXZMHDU-PPZINEESSA-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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Frequently Asked Questions

What is the IUPAC name of (7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
The IUPAC name of (7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid (CID 56590257) is (7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid.
What is the SMILES notation for (7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
The canonical SMILES for (7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid is O=C(O)CCCC#C/C=C/[C@@H](O)[C@H](O)CC/C=C/C=C\Br.
What is the InChIKey of (7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
The InChIKey is CMLHOHSLXZMHDU-PPZINEESSA-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)/b5-4+,10-6+,13-9-/t14-,15-/m1/s1.
What are the key properties of (7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid?
(7E,9R,10R,13E,15Z)-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 (7E,9R,10R,13E,15Z)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid is sourced from PubChem (CID 56590257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).