(5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H30O3 — CID 174334519

IUPAC(5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCCC=C(C)C(CC(C)=O)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C19H30O3/c1-8-9-13(4)16(11-14(5)20)22-18(21)17-15(10-12(2)3)19(17,6)7/h9-10,15-17H,8,11H2,1-7H3
InChIKeyZXNRNVGVCLBHNH-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.47
Rot. Bonds7

About (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 174334519) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID174334519
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCCC=C(C)C(CC(C)=O)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C19H30O3/c1-8-9-13(4)16(11-14(5)20)22-18(21)17-15(10-12(2)3)19(17,6)7/h9-10,15-17H,8,11H2,1-7H3
InChIKeyZXNRNVGVCLBHNH-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-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 (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 174334519) is (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CCC=C(C)C(CC(C)=O)OC(=O)C1C(C=C(C)C)C1(C)C.
What is the InChIKey of (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is ZXNRNVGVCLBHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-8-9-13(4)16(11-14(5)20)22-18(21)17-15(10-12(2)3)19(17,6)7/h9-10,15-17H,8,11H2,1-7H3.
What are the key properties of (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 174334519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).