ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate

C9H16O4 — CID 13419068

IUPACethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C)C1(OC)OC
InChIInChI=1S/C9H16O4/c1-5-13-8(10)7-6(2)9(7,11-3)12-4/h6-7H,5H2,1-4H3
InChIKeyBRQVWVDQCXJKSK-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.80
Rot. Bonds4

About ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate

ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate (PubChem CID 13419068) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate
PubChem CID13419068
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C)C1(OC)OC
InChIInChI=1S/C9H16O4/c1-5-13-8(10)7-6(2)9(7,11-3)12-4/h6-7H,5H2,1-4H3
InChIKeyBRQVWVDQCXJKSK-UHFFFAOYSA-N
XLogP0.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate (CID 13419068) is ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate is CCOC(=O)C1C(C)C1(OC)OC.
What is the InChIKey of ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate?
The InChIKey is BRQVWVDQCXJKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-13-8(10)7-6(2)9(7,11-3)12-4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate?
ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 13419068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).