ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate

C24H26O2 — CID 15297948

IUPACethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(C#CC3=C(C)CCCC3(C)C)ccc2c1
InChIInChI=1S/C24H26O2/c1-5-26-23(25)21-12-11-19-15-18(8-10-20(19)16-21)9-13-22-17(2)7-6-14-24(22,3)4/h8,10-12,15-16H,5-7,14H2,1-4H3
InChIKeyQLDMNZBJAGAKTP-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.89
Rot. Bonds2

About ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate

ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate (PubChem CID 15297948) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate
PubChem CID15297948
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Nameethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(C#CC3=C(C)CCCC3(C)C)ccc2c1
InChIInChI=1S/C24H26O2/c1-5-26-23(25)21-12-11-19-15-18(8-10-20(19)16-21)9-13-22-17(2)7-6-14-24(22,3)4/h8,10-12,15-16H,5-7,14H2,1-4H3
InChIKeyQLDMNZBJAGAKTP-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate 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 ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate (CID 15297948) is ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate is CCOC(=O)c1ccc2cc(C#CC3=C(C)CCCC3(C)C)ccc2c1.
What is the InChIKey of ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate?
The InChIKey is QLDMNZBJAGAKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-5-26-23(25)21-12-11-19-15-18(8-10-20(19)16-21)9-13-22-17(2)7-6-14-24(22,3)4/h8,10-12,15-16H,5-7,14H2,1-4H3.
What are the key properties of ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate?
ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethynyl]naphthalene-2-carboxylate is sourced from PubChem (CID 15297948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).