[(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate

C11H18O2 — CID 163106225

IUPAC[(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate
SMILESC=CC[C@H]1[C@H](COC(C)=O)C1(C)C
InChIInChI=1S/C11H18O2/c1-5-6-9-10(11(9,3)4)7-13-8(2)12/h5,9-10H,1,6-7H2,2-4H3/t9-,10-/m0/s1
InChIKeyUVQOBCBQCOVBIV-UWVGGRQHSA-N
MW182.26 g/mol
LogP2.40
Rot. Bonds4

About [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate

[(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate (PubChem CID 163106225) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate
PubChem CID163106225
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate
SMILESC=CC[C@H]1[C@H](COC(C)=O)C1(C)C
InChIInChI=1S/C11H18O2/c1-5-6-9-10(11(9,3)4)7-13-8(2)12/h5,9-10H,1,6-7H2,2-4H3/t9-,10-/m0/s1
InChIKeyUVQOBCBQCOVBIV-UWVGGRQHSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate 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 [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate?
The IUPAC name of [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate (CID 163106225) is [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate.
What is the SMILES notation for [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate?
The canonical SMILES for [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate is C=CC[C@H]1[C@H](COC(C)=O)C1(C)C.
What is the InChIKey of [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate?
The InChIKey is UVQOBCBQCOVBIV-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-6-9-10(11(9,3)4)7-13-8(2)12/h5,9-10H,1,6-7H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate?
[(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate has a molecular weight of 182.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-2,2-dimethyl-3-prop-2-enylcyclopropyl]methyl acetate is sourced from PubChem (CID 163106225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).