(2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol

C16H21BrO2 — CID 51051055

IUPAC(2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol
SMILESOC[C@H](O)C#CC#C/C=C\CCCCCC/C=C/Br
InChIInChI=1S/C16H21BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h3,5,12,14,16,18-19H,1-2,4,6,8,10,15H2/b5-3-,14-12+/t16-/m1/s1
InChIKeyCLUHNURDRVTBII-QBOVHYABSA-N
MW325.25 g/mol
LogP3.15
Rot. Bonds8

About (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol

(2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol (PubChem CID 51051055) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol.

Molecular Properties

Compound Name(2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol
PubChem CID51051055
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name(2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol
SMILESOC[C@H](O)C#CC#C/C=C\CCCCCC/C=C/Br
InChIInChI=1S/C16H21BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h3,5,12,14,16,18-19H,1-2,4,6,8,10,15H2/b5-3-,14-12+/t16-/m1/s1
InChIKeyCLUHNURDRVTBII-QBOVHYABSA-N
XLogP3.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol?
The IUPAC name of (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol (CID 51051055) is (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol.
What is the SMILES notation for (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol?
The canonical SMILES for (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol is OC[C@H](O)C#CC#C/C=C\CCCCCC/C=C/Br.
What is the InChIKey of (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol?
The InChIKey is CLUHNURDRVTBII-QBOVHYABSA-N. The full InChI is InChI=1S/C16H21BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h3,5,12,14,16,18-19H,1-2,4,6,8,10,15H2/b5-3-,14-12+/t16-/m1/s1.
What are the key properties of (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol?
(2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol has a molecular weight of 325.25 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol is sourced from PubChem (CID 51051055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).