methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate

C9H14O2 — CID 165056571

IUPACmethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OC)C1(C)C
InChIInChI=1S/C9H14O2/c1-6-5-7(8(10)11-4)9(6,2)3/h7H,1,5H2,2-4H3
InChIKeyRQIMRNQQAGIEDD-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds1

About methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate

methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (PubChem CID 165056571) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
PubChem CID165056571
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OC)C1(C)C
InChIInChI=1S/C9H14O2/c1-6-5-7(8(10)11-4)9(6,2)3/h7H,1,5H2,2-4H3
InChIKeyRQIMRNQQAGIEDD-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (CID 165056571) is methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is C=C1CC(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The InChIKey is RQIMRNQQAGIEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-5-7(8(10)11-4)9(6,2)3/h7H,1,5H2,2-4H3.
What are the key properties of methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate has a molecular weight of 154.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 165056571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).