ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate

C11H16O2 — CID 10899275

IUPACethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate
SMILESCC#CC1C(C(=O)OCC)C1(C)C
InChIInChI=1S/C11H16O2/c1-5-7-8-9(11(8,3)4)10(12)13-6-2/h8-9H,6H2,1-4H3
InChIKeyXBGOYLSHJCXXBL-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds2

About ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate

ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate (PubChem CID 10899275) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate
PubChem CID10899275
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate
SMILESCC#CC1C(C(=O)OCC)C1(C)C
InChIInChI=1S/C11H16O2/c1-5-7-8-9(11(8,3)4)10(12)13-6-2/h8-9H,6H2,1-4H3
InChIKeyXBGOYLSHJCXXBL-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate (CID 10899275) is ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate is CC#CC1C(C(=O)OCC)C1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate?
The InChIKey is XBGOYLSHJCXXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-8-9(11(8,3)4)10(12)13-6-2/h8-9H,6H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate?
ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate is sourced from PubChem (CID 10899275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).