(E)-18-bromononadec-17-en-5,7,15-triynoic acid

C19H23BrO2 — CID 10067255

IUPAC(E)-18-bromononadec-17-en-5,7,15-triynoic acid
SMILESC/C(Br)=C\C#CCCCCCCC#CC#CCCCC(=O)O
InChIInChI=1S/C19H23BrO2/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h16H,2-4,6,8,10,13,15,17H2,1H3,(H,21,22)/b18-16+
InChIKeyJPXKQPURNNYTTG-FBMGVBCBSA-N
MW363.30 g/mol
LogP4.89
Rot. Bonds8

About (E)-18-bromononadec-17-en-5,7,15-triynoic acid

(E)-18-bromononadec-17-en-5,7,15-triynoic acid (PubChem CID 10067255) has the molecular formula C19H23BrO2 and a molecular weight of 363.30 g/mol. Its IUPAC name is (E)-18-bromononadec-17-en-5,7,15-triynoic acid.

Molecular Properties

Compound Name(E)-18-bromononadec-17-en-5,7,15-triynoic acid
PubChem CID10067255
Molecular FormulaC19H23BrO2
Molecular Weight363.30 g/mol
Exact Mass362.09
IUPAC Name(E)-18-bromononadec-17-en-5,7,15-triynoic acid
SMILESC/C(Br)=C\C#CCCCCCCC#CC#CCCCC(=O)O
InChIInChI=1S/C19H23BrO2/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h16H,2-4,6,8,10,13,15,17H2,1H3,(H,21,22)/b18-16+
InChIKeyJPXKQPURNNYTTG-FBMGVBCBSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

methyl (E)-18-bromononadec-17-en-5,7,15-triynoate
CID 10317438
tricosa-10,12-diynedioic acid
CID 3516470
heptacosa-10,12,17-triynedioic acid
CID 4107670
octadeca-8,10-diynoic acid
CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
hexadeca-11,13-diynoic acid
CID 87556166
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
16-hydroxyheptadeca-10,12,14-triynoic acid
CID 24740384
docosa-4,6-diynoic acid
CID 155657987

Frequently Asked Questions

What is the IUPAC name of (E)-18-bromononadec-17-en-5,7,15-triynoic acid?
The IUPAC name of (E)-18-bromononadec-17-en-5,7,15-triynoic acid (CID 10067255) is (E)-18-bromononadec-17-en-5,7,15-triynoic acid.
What is the SMILES notation for (E)-18-bromononadec-17-en-5,7,15-triynoic acid?
The canonical SMILES for (E)-18-bromononadec-17-en-5,7,15-triynoic acid is C/C(Br)=C\C#CCCCCCCC#CC#CCCCC(=O)O.
What is the InChIKey of (E)-18-bromononadec-17-en-5,7,15-triynoic acid?
The InChIKey is JPXKQPURNNYTTG-FBMGVBCBSA-N. The full InChI is InChI=1S/C19H23BrO2/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h16H,2-4,6,8,10,13,15,17H2,1H3,(H,21,22)/b18-16+.
What are the key properties of (E)-18-bromononadec-17-en-5,7,15-triynoic acid?
(E)-18-bromononadec-17-en-5,7,15-triynoic acid has a molecular weight of 363.30 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-18-bromononadec-17-en-5,7,15-triynoic acid is sourced from PubChem (CID 10067255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).