(2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol

C16H15BrO2 — CID 71416988

IUPAC(2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol
SMILESOC[C@@H](O)C#CC#CCCCCC#CC#CC=CBr
InChIInChI=1S/C16H15BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-3,5,15H2/t16-/m0/s1
InChIKeyXHSHGEFDZILCJI-INIZCTEOSA-N
MW319.20 g/mol
LogP1.82
Rot. Bonds4

About (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol

(2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol (PubChem CID 71416988) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol.

Molecular Properties

Compound Name(2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol
PubChem CID71416988
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name(2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol
SMILESOC[C@@H](O)C#CC#CCCCCC#CC#CC=CBr
InChIInChI=1S/C16H15BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-3,5,15H2/t16-/m0/s1
InChIKeyXHSHGEFDZILCJI-INIZCTEOSA-N
XLogP1.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 51.82
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 (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol?
The IUPAC name of (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol (CID 71416988) is (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol.
What is the SMILES notation for (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol?
The canonical SMILES for (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol is OC[C@@H](O)C#CC#CCCCCC#CC#CC=CBr.
What is the InChIKey of (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol?
The InChIKey is XHSHGEFDZILCJI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-3,5,15H2/t16-/m0/s1.
What are the key properties of (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol?
(2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol has a molecular weight of 319.20 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol is sourced from PubChem (CID 71416988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).