[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate

C17H28O4 — CID 45112181

IUPAC[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate
SMILESCC(=O)OC(C(=O)OCC1C(C=C(C)C)C1(C)C)C(C)C
InChIInChI=1S/C17H28O4/c1-10(2)8-13-14(17(13,6)7)9-20-16(19)15(11(3)4)21-12(5)18/h8,11,13-15H,9H2,1-7H3
InChIKeyYMCDBSZZHMEBJJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.36
Rot. Bonds6

About [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate

[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate (PubChem CID 45112181) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate
PubChem CID45112181
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate
SMILESCC(=O)OC(C(=O)OCC1C(C=C(C)C)C1(C)C)C(C)C
InChIInChI=1S/C17H28O4/c1-10(2)8-13-14(17(13,6)7)9-20-16(19)15(11(3)4)21-12(5)18/h8,11,13-15H,9H2,1-7H3
InChIKeyYMCDBSZZHMEBJJ-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate (CID 45112181) is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate is CC(=O)OC(C(=O)OCC1C(C=C(C)C)C1(C)C)C(C)C.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate?
The InChIKey is YMCDBSZZHMEBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-10(2)8-13-14(17(13,6)7)9-20-16(19)15(11(3)4)21-12(5)18/h8,11,13-15H,9H2,1-7H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate?
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate has a molecular weight of 296.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate is sourced from PubChem (CID 45112181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).