methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate

C14H24O2 — CID 550288

IUPACmethyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate
SMILESC=C1CCCC(C)(C)C1CCCC(=O)OC
InChIInChI=1S/C14H24O2/c1-11-7-6-10-14(2,3)12(11)8-5-9-13(15)16-4/h12H,1,5-10H2,2-4H3
InChIKeyPFQMKUKCJORBTE-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds4

About methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate

methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate (PubChem CID 550288) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate
PubChem CID550288
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namemethyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate
SMILESC=C1CCCC(C)(C)C1CCCC(=O)OC
InChIInChI=1S/C14H24O2/c1-11-7-6-10-14(2,3)12(11)8-5-9-13(15)16-4/h12H,1,5-10H2,2-4H3
InChIKeyPFQMKUKCJORBTE-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
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 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate?
The IUPAC name of methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate (CID 550288) is methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate.
What is the SMILES notation for methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate?
The canonical SMILES for methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate is C=C1CCCC(C)(C)C1CCCC(=O)OC.
What is the InChIKey of methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate?
The InChIKey is PFQMKUKCJORBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-11-7-6-10-14(2,3)12(11)8-5-9-13(15)16-4/h12H,1,5-10H2,2-4H3.
What are the key properties of methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate?
methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethyl-6-methylidenecyclohexyl)butanoate is sourced from PubChem (CID 550288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).