dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C18H24O5 — CID 72811209

IUPACdimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C(C(C)C)C1C(=O)C(C)=C2CC(C(=O)OC)(C(=O)OC)CC21
InChIInChI=1S/C18H24O5/c1-9(2)10(3)14-13-8-18(16(20)22-5,17(21)23-6)7-12(13)11(4)15(14)19/h9,13-14H,3,7-8H2,1-2,4-6H3
InChIKeySAUBPOJUBNWKGP-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.46
Rot. Bonds4

About dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 72811209) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID72811209
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namedimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C(C(C)C)C1C(=O)C(C)=C2CC(C(=O)OC)(C(=O)OC)CC21
InChIInChI=1S/C18H24O5/c1-9(2)10(3)14-13-8-18(16(20)22-5,17(21)23-6)7-12(13)11(4)15(14)19/h9,13-14H,3,7-8H2,1-2,4-6H3
InChIKeySAUBPOJUBNWKGP-UHFFFAOYSA-N
XLogP2.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-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 dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 72811209) is dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is C=C(C(C)C)C1C(=O)C(C)=C2CC(C(=O)OC)(C(=O)OC)CC21.
What is the InChIKey of dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is SAUBPOJUBNWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-9(2)10(3)14-13-8-18(16(20)22-5,17(21)23-6)7-12(13)11(4)15(14)19/h9,13-14H,3,7-8H2,1-2,4-6H3.
What are the key properties of dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 72811209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).