(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate

C15H26O2 — CID 72789964

IUPAC(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CC(=C(C)C)C1(C)C
InChIInChI=1S/C15H26O2/c1-7-11(4)14(16)17-9-12-8-13(10(2)3)15(12,5)6/h11-12H,7-9H2,1-6H3
InChIKeyHVQKRWVVKAOHNS-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds4

About (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate

(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate (PubChem CID 72789964) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate
PubChem CID72789964
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CC(=C(C)C)C1(C)C
InChIInChI=1S/C15H26O2/c1-7-11(4)14(16)17-9-12-8-13(10(2)3)15(12,5)6/h11-12H,7-9H2,1-6H3
InChIKeyHVQKRWVVKAOHNS-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
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 (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate?
The IUPAC name of (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate (CID 72789964) is (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate.
What is the SMILES notation for (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate?
The canonical SMILES for (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate is CCC(C)C(=O)OCC1CC(=C(C)C)C1(C)C.
What is the InChIKey of (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate?
The InChIKey is HVQKRWVVKAOHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-7-11(4)14(16)17-9-12-8-13(10(2)3)15(12,5)6/h11-12H,7-9H2,1-6H3.
What are the key properties of (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate?
(2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2-methylbutanoate is sourced from PubChem (CID 72789964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).