4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C11H10O4 — CID 150716830

IUPAC4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC#CC1=C(C(=O)O)CC(C)(C(=O)O)C=C1
InChIInChI=1S/C11H10O4/c1-3-7-4-5-11(2,10(14)15)6-8(7)9(12)13/h1,4-5H,6H2,2H3,(H,12,13)(H,14,15)
InChIKeyJPAYOQOKTGTHKR-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.05
Rot. Bonds2

About 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150716830) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150716830
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC#CC1=C(C(=O)O)CC(C)(C(=O)O)C=C1
InChIInChI=1S/C11H10O4/c1-3-7-4-5-11(2,10(14)15)6-8(7)9(12)13/h1,4-5H,6H2,2H3,(H,12,13)(H,14,15)
InChIKeyJPAYOQOKTGTHKR-UHFFFAOYSA-N
XLogP1.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150756076
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 154273567
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid
CID 175173207
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 170053442

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150716830) is 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C#CC1=C(C(=O)O)CC(C)(C(=O)O)C=C1.
What is the InChIKey of 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JPAYOQOKTGTHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-3-7-4-5-11(2,10(14)15)6-8(7)9(12)13/h1,4-5H,6H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 206.20 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150716830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).