(11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol

C16H17BrO2 — CID 11141768

IUPAC(11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol
SMILESOCC(O)C#CC#CCCCC/C=C/C#C/C=C/Br
InChIInChI=1S/C16H17BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h4,6,12,14,16,18-19H,1-3,5,15H2/b6-4+,14-12+
InChIKeyDJSFMRMJRHIIBW-LZUOLKHISA-N
MW321.21 g/mol
LogP2.38
Rot. Bonds5

About (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol

(11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol (PubChem CID 11141768) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol.

Molecular Properties

Compound Name(11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol
PubChem CID11141768
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name(11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol
SMILESOCC(O)C#CC#CCCCC/C=C/C#C/C=C/Br
InChIInChI=1S/C16H17BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h4,6,12,14,16,18-19H,1-3,5,15H2/b6-4+,14-12+
InChIKeyDJSFMRMJRHIIBW-LZUOLKHISA-N
XLogP2.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.38
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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Related Compounds

(2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol
CID 71416988
(2R,7Z,15E)-16-bromohexadeca-7,15-dien-3,5-diyne-1,2-diol
CID 51051055
tricos-20-en-3,5,10,12,22-pentayne-1,2-diol
CID 74051672
potassium (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
CID 71726776
ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
CID 71726777
(5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoic acid
CID 102213703
(2R)-trideca-3,5,10,12-tetrayne-1,2-diol
CID 11194987
hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol
CID 72971928
pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol
CID 163107012
tridec-11-en-3,5,7,9-tetrayne-1,2,13-triol
CID 162872324
(E)-octadec-7-en-9,11-diyne
CID 101092836
tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol
CID 162856329

Frequently Asked Questions

What is the IUPAC name of (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol?
The IUPAC name of (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol (CID 11141768) is (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol.
What is the SMILES notation for (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol?
The canonical SMILES for (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol is OCC(O)C#CC#CCCCC/C=C/C#C/C=C/Br.
What is the InChIKey of (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol?
The InChIKey is DJSFMRMJRHIIBW-LZUOLKHISA-N. The full InChI is InChI=1S/C16H17BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h4,6,12,14,16,18-19H,1-3,5,15H2/b6-4+,14-12+.
What are the key properties of (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol?
(11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol has a molecular weight of 321.21 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol is sourced from PubChem (CID 11141768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).