icosa-3,7-diynoic acid

C20H32O2 — CID 164519599

IUPACicosa-3,7-diynoic acid
SMILESCCCCCCCCCCCCC#CCCC#CCC(=O)O
InChIInChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-12,15-16,19H2,1H3,(H,21,22)
InChIKeyHQNAABCQEIWHBI-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.56
Rot. Bonds12

About icosa-3,7-diynoic acid

icosa-3,7-diynoic acid (PubChem CID 164519599) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is icosa-3,7-diynoic acid.

Molecular Properties

Compound Nameicosa-3,7-diynoic acid
PubChem CID164519599
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Nameicosa-3,7-diynoic acid
SMILESCCCCCCCCCCCCC#CCCC#CCC(=O)O
InChIInChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-12,15-16,19H2,1H3,(H,21,22)
InChIKeyHQNAABCQEIWHBI-UHFFFAOYSA-N
XLogP5.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.56
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-4,8-diynoic acid
CID 5312650
carbonic acid;tetradec-7-yne
CID 90353944
dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
hexadec-5-ynoic acid
CID 15958429
dodec-6-ynoic acid
CID 5312609
octadeca-4,7-diynoic acid
CID 5312649
(8Z,11Z,14Z)-icosa-8,11,14-trien-3-ynoic acid
CID 88834947
henicos-8-yne
CID 22224321
octadeca-9,12-diynoic acid
CID 1931
carbonic acid;non-3-yne
CID 87169900

Frequently Asked Questions

What is the IUPAC name of icosa-3,7-diynoic acid?
The IUPAC name of icosa-3,7-diynoic acid (CID 164519599) is icosa-3,7-diynoic acid.
What is the SMILES notation for icosa-3,7-diynoic acid?
The canonical SMILES for icosa-3,7-diynoic acid is CCCCCCCCCCCCC#CCCC#CCC(=O)O.
What is the InChIKey of icosa-3,7-diynoic acid?
The InChIKey is HQNAABCQEIWHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-12,15-16,19H2,1H3,(H,21,22).
What are the key properties of icosa-3,7-diynoic acid?
icosa-3,7-diynoic acid has a molecular weight of 304.47 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-3,7-diynoic acid is sourced from PubChem (CID 164519599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).