2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid

C21H24O3 — CID 67737875

IUPAC2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid
SMILESCC(C)(C)C#Cc1ccc2ccccc2c1.CCOC=CC(=O)O
InChIInChI=1S/C16H16.C5H8O3/c1-16(2,3)11-10-13-8-9-14-6-4-5-7-15(14)12-13;1-2-8-4-3-5(6)7/h4-9,12H,1-3H3;3-4H,2H2,1H3,(H,6,7)
InChIKeyUOSOVRAPKXJUCJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.86
Rot. Bonds3

About 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid

2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid (PubChem CID 67737875) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid
PubChem CID67737875
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid
SMILESCC(C)(C)C#Cc1ccc2ccccc2c1.CCOC=CC(=O)O
InChIInChI=1S/C16H16.C5H8O3/c1-16(2,3)11-10-13-8-9-14-6-4-5-7-15(14)12-13;1-2-8-4-3-5(6)7/h4-9,12H,1-3H3;3-4H,2H2,1H3,(H,6,7)
InChIKeyUOSOVRAPKXJUCJ-UHFFFAOYSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic 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 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid (CID 67737875) is 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid is CC(C)(C)C#Cc1ccc2ccccc2c1.CCOC=CC(=O)O.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid?
The InChIKey is UOSOVRAPKXJUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16.C5H8O3/c1-16(2,3)11-10-13-8-9-14-6-4-5-7-15(14)12-13;1-2-8-4-3-5(6)7/h4-9,12H,1-3H3;3-4H,2H2,1H3,(H,6,7).
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid?
2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid has a molecular weight of 324.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 67737875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).