ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate

C15H22O3 — CID 135012103

IUPACethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate
SMILESC=CC1=CCC2(O)CCCCC2(C(=O)OCC)C1
InChIInChI=1S/C15H22O3/c1-3-12-7-10-15(17)9-6-5-8-14(15,11-12)13(16)18-4-2/h3,7,17H,1,4-6,8-11H2,2H3
InChIKeyBODGZDZRAXSQBH-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.75
Rot. Bonds3

About ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate

ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate (PubChem CID 135012103) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate
PubChem CID135012103
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate
SMILESC=CC1=CCC2(O)CCCCC2(C(=O)OCC)C1
InChIInChI=1S/C15H22O3/c1-3-12-7-10-15(17)9-6-5-8-14(15,11-12)13(16)18-4-2/h3,7,17H,1,4-6,8-11H2,2H3
InChIKeyBODGZDZRAXSQBH-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-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-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate (CID 135012103) is ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate is C=CC1=CCC2(O)CCCCC2(C(=O)OCC)C1.
What is the InChIKey of ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate?
The InChIKey is BODGZDZRAXSQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-12-7-10-15(17)9-6-5-8-14(15,11-12)13(16)18-4-2/h3,7,17H,1,4-6,8-11H2,2H3.
What are the key properties of ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate?
ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 135012103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).