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

C12H20O2 — CID 164948324

IUPACbutyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OCCCC)C1(C)C
InChIInChI=1S/C12H20O2/c1-5-6-7-14-11(13)10-8-9(2)12(10,3)4/h10H,2,5-8H2,1,3-4H3
InChIKeyAIUGXCJKXMQUIW-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds4

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

butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (PubChem CID 164948324) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
PubChem CID164948324
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namebutyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OCCCC)C1(C)C
InChIInChI=1S/C12H20O2/c1-5-6-7-14-11(13)10-8-9(2)12(10,3)4/h10H,2,5-8H2,1,3-4H3
InChIKeyAIUGXCJKXMQUIW-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The IUPAC name of butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (CID 164948324) is butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is C=C1CC(C(=O)OCCCC)C1(C)C.
What is the InChIKey of butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The InChIKey is AIUGXCJKXMQUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-7-14-11(13)10-8-9(2)12(10,3)4/h10H,2,5-8H2,1,3-4H3.
What are the key properties of butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 164948324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).