ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C14H16O4 — CID 159571959

IUPACethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC#CC1CC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C5H6/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-5-3-4-5/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1,5H,3-4H2
InChIKeyMHXVSBZEFWHEGH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.08
Rot. Bonds2

About ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 159571959) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nameethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID159571959
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC#CC1CC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C5H6/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-5-3-4-5/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1,5H,3-4H2
InChIKeyMHXVSBZEFWHEGH-UHFFFAOYSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 159571959) is ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C#CC1CC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is MHXVSBZEFWHEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C5H6/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-5-3-4-5/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1,5H,3-4H2.
What are the key properties of ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 159571959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).