1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid

C11H8O2 — CID 134586686

IUPAC1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC#CC1=CCC(C#C)(C(=O)O)C=C1
InChIInChI=1S/C11H8O2/c1-3-9-5-7-11(4-2,8-6-9)10(12)13/h1-2,5-7H,8H2,(H,12,13)
InChIKeyWAKNOMPPLJYDGZ-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.21
Rot. Bonds1

About 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid

1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 134586686) has the molecular formula C11H8O2 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID134586686
Molecular FormulaC11H8O2
Molecular Weight172.18 g/mol
Exact Mass172.05
IUPAC Name1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC#CC1=CCC(C#C)(C(=O)O)C=C1
InChIInChI=1S/C11H8O2/c1-3-9-5-7-11(4-2,8-6-9)10(12)13/h1-2,5-7H,8H2,(H,12,13)
InChIKeyWAKNOMPPLJYDGZ-UHFFFAOYSA-N
XLogP1.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid (CID 134586686) is 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid is C#CC1=CCC(C#C)(C(=O)O)C=C1.
What is the InChIKey of 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WAKNOMPPLJYDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2/c1-3-9-5-7-11(4-2,8-6-9)10(12)13/h1-2,5-7H,8H2,(H,12,13).
What are the key properties of 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid?
1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 134586686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).