diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate

C19H26O4 — CID 102151340

IUPACdiethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
SMILESCCOC(=O)c1cc2c(c(C(=O)OCC)c1C)CCCCCC2
InChIInChI=1S/C19H26O4/c1-4-22-18(20)16-12-14-10-8-6-7-9-11-15(14)17(13(16)3)19(21)23-5-2/h12H,4-11H2,1-3H3
InChIKeySLGSIUNTZKYPBH-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.01
Rot. Bonds4

About diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate

diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate (PubChem CID 102151340) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
PubChem CID102151340
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namediethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
SMILESCCOC(=O)c1cc2c(c(C(=O)OCC)c1C)CCCCCC2
InChIInChI=1S/C19H26O4/c1-4-22-18(20)16-12-14-10-8-6-7-9-11-15(14)17(13(16)3)19(21)23-5-2/h12H,4-11H2,1-3H3
InChIKeySLGSIUNTZKYPBH-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate 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 diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate (CID 102151340) is diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate is CCOC(=O)c1cc2c(c(C(=O)OCC)c1C)CCCCCC2.
What is the InChIKey of diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate?
The InChIKey is SLGSIUNTZKYPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-22-18(20)16-12-14-10-8-6-7-9-11-15(14)17(13(16)3)19(21)23-5-2/h12H,4-11H2,1-3H3.
What are the key properties of diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate?
diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate is sourced from PubChem (CID 102151340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).