pentacosa-6,8-diynoic acid

C25H42O2 — CID 101012403

IUPACpentacosa-6,8-diynoic acid
SMILESCCCCCCCCCCCCCCCCC#CC#CCCCCC(=O)O
InChIInChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-16,21-24H2,1H3,(H,26,27)
InChIKeyFRXLANQFTQNMIU-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.51
Rot. Bonds18

About pentacosa-6,8-diynoic acid

pentacosa-6,8-diynoic acid (PubChem CID 101012403) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is pentacosa-6,8-diynoic acid.

Molecular Properties

Compound Namepentacosa-6,8-diynoic acid
PubChem CID101012403
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Namepentacosa-6,8-diynoic acid
SMILESCCCCCCCCCCCCCCCCC#CC#CCCCCC(=O)O
InChIInChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-16,21-24H2,1H3,(H,26,27)
InChIKeyFRXLANQFTQNMIU-UHFFFAOYSA-N
XLogP7.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.51
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

octadeca-8,10-diynoic acid
CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
hentriaconta-12,14-diynoic acid
CID 134916943
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
acetylene;pentacosa-10,12-diynoic acid
CID 157131898
docosa-4,6-diynoic acid
CID 155657987
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
dotriacont-13-ynoic acid
CID 16654690
dodec-6-ynoic acid
CID 5312609
tricosa-10,12-diynedioic acid
CID 3516470

Frequently Asked Questions

What is the IUPAC name of pentacosa-6,8-diynoic acid?
The IUPAC name of pentacosa-6,8-diynoic acid (CID 101012403) is pentacosa-6,8-diynoic acid.
What is the SMILES notation for pentacosa-6,8-diynoic acid?
The canonical SMILES for pentacosa-6,8-diynoic acid is CCCCCCCCCCCCCCCCC#CC#CCCCCC(=O)O.
What is the InChIKey of pentacosa-6,8-diynoic acid?
The InChIKey is FRXLANQFTQNMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-16,21-24H2,1H3,(H,26,27).
What are the key properties of pentacosa-6,8-diynoic acid?
pentacosa-6,8-diynoic acid has a molecular weight of 374.61 g/mol, XLogP of 7.51, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosa-6,8-diynoic acid is sourced from PubChem (CID 101012403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).