6-hept-2-ynyltrideca-2,8-diynoic acid

C20H28O2 — CID 132537408

IUPAC6-hept-2-ynyltrideca-2,8-diynoic acid
SMILESCCCCC#CCC(CC#CCCCC)CCC#CC(=O)O
InChIInChI=1S/C20H28O2/c1-3-5-7-9-11-15-19(16-12-10-8-6-4-2)17-13-14-18-20(21)22/h19H,3-8,13,15-17H2,1-2H3,(H,21,22)
InChIKeyDFGGPNHWTXKBAH-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.64
Rot. Bonds8

About 6-hept-2-ynyltrideca-2,8-diynoic acid

6-hept-2-ynyltrideca-2,8-diynoic acid (PubChem CID 132537408) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 6-hept-2-ynyltrideca-2,8-diynoic acid.

Molecular Properties

Compound Name6-hept-2-ynyltrideca-2,8-diynoic acid
PubChem CID132537408
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name6-hept-2-ynyltrideca-2,8-diynoic acid
SMILESCCCCC#CCC(CC#CCCCC)CCC#CC(=O)O
InChIInChI=1S/C20H28O2/c1-3-5-7-9-11-15-19(16-12-10-8-6-4-2)17-13-14-18-20(21)22/h19H,3-8,13,15-17H2,1-2H3,(H,21,22)
InChIKeyDFGGPNHWTXKBAH-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.64
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

heptadec-2-ynoic acid
CID 22600366
(17R)-17-hydroxyhenicos-2-ynoic acid
CID 91327191
8-butyl-2-methyldodec-4-yne
CID 169321420
(2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)
CID 175694524
10-oxohexadec-2-ynoic acid
CID 123950800
non-4-yn-3-one
CID 10887980
carbonic acid;tetradec-7-yne
CID 90353944
undec-6-yn-5-one
CID 11240698
6-ethoxyhex-2-ynoic acid
CID 13149575
tetradeca-4,9-diyne
CID 173328648
2-methoxyhexadec-4-ynoic acid
CID 71444531
2,2-dimethylnon-4-yn-3-one
CID 10773384

Frequently Asked Questions

What is the IUPAC name of 6-hept-2-ynyltrideca-2,8-diynoic acid?
The IUPAC name of 6-hept-2-ynyltrideca-2,8-diynoic acid (CID 132537408) is 6-hept-2-ynyltrideca-2,8-diynoic acid.
What is the SMILES notation for 6-hept-2-ynyltrideca-2,8-diynoic acid?
The canonical SMILES for 6-hept-2-ynyltrideca-2,8-diynoic acid is CCCCC#CCC(CC#CCCCC)CCC#CC(=O)O.
What is the InChIKey of 6-hept-2-ynyltrideca-2,8-diynoic acid?
The InChIKey is DFGGPNHWTXKBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-3-5-7-9-11-15-19(16-12-10-8-6-4-2)17-13-14-18-20(21)22/h19H,3-8,13,15-17H2,1-2H3,(H,21,22).
What are the key properties of 6-hept-2-ynyltrideca-2,8-diynoic acid?
6-hept-2-ynyltrideca-2,8-diynoic acid has a molecular weight of 300.44 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hept-2-ynyltrideca-2,8-diynoic acid is sourced from PubChem (CID 132537408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).