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

C17H28O4 — CID 123232070

IUPAC[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate
SMILESCC(=O)O[C@@H](C(=O)OC[C@@H]1[C@@H](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/t13-,14-,15-/m1/s1
InChIKeyYMCDBSZZHMEBJJ-RBSFLKMASA-N
MW296.41 g/mol
LogP3.36
Rot. Bonds6

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

[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate (PubChem CID 123232070) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate.

Molecular Properties

Compound Name[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate
PubChem CID123232070
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate
SMILESCC(=O)O[C@@H](C(=O)OC[C@@H]1[C@@H](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/t13-,14-,15-/m1/s1
InChIKeyYMCDBSZZHMEBJJ-RBSFLKMASA-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 [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate?
The IUPAC name of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate (CID 123232070) is [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate.
What is the SMILES notation for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate?
The canonical SMILES for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate is CC(=O)O[C@@H](C(=O)OC[C@@H]1[C@@H](C=C(C)C)C1(C)C)C(C)C.
What is the InChIKey of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate?
The InChIKey is YMCDBSZZHMEBJJ-RBSFLKMASA-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/t13-,14-,15-/m1/s1.
What are the key properties of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate?
[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-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 [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (2R)-2-acetyloxy-3-methylbutanoate is sourced from PubChem (CID 123232070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).