(4-methylidenecyclohexyl)methyl 2-methylpropanoate

C12H20O2 — CID 147453211

IUPAC(4-methylidenecyclohexyl)methyl 2-methylpropanoate
SMILESC=C1CCC(COC(=O)C(C)C)CC1
InChIInChI=1S/C12H20O2/c1-9(2)12(13)14-8-11-6-4-10(3)5-7-11/h9,11H,3-8H2,1-2H3
InChIKeyDYLUKFXBIPLFMX-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About (4-methylidenecyclohexyl)methyl 2-methylpropanoate

(4-methylidenecyclohexyl)methyl 2-methylpropanoate (PubChem CID 147453211) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4-methylidenecyclohexyl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name(4-methylidenecyclohexyl)methyl 2-methylpropanoate
PubChem CID147453211
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4-methylidenecyclohexyl)methyl 2-methylpropanoate
SMILESC=C1CCC(COC(=O)C(C)C)CC1
InChIInChI=1S/C12H20O2/c1-9(2)12(13)14-8-11-6-4-10(3)5-7-11/h9,11H,3-8H2,1-2H3
InChIKeyDYLUKFXBIPLFMX-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylidenecyclohexyl)methyl 2-methylpropanoate?
The IUPAC name of (4-methylidenecyclohexyl)methyl 2-methylpropanoate (CID 147453211) is (4-methylidenecyclohexyl)methyl 2-methylpropanoate.
What is the SMILES notation for (4-methylidenecyclohexyl)methyl 2-methylpropanoate?
The canonical SMILES for (4-methylidenecyclohexyl)methyl 2-methylpropanoate is C=C1CCC(COC(=O)C(C)C)CC1.
What is the InChIKey of (4-methylidenecyclohexyl)methyl 2-methylpropanoate?
The InChIKey is DYLUKFXBIPLFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)12(13)14-8-11-6-4-10(3)5-7-11/h9,11H,3-8H2,1-2H3.
What are the key properties of (4-methylidenecyclohexyl)methyl 2-methylpropanoate?
(4-methylidenecyclohexyl)methyl 2-methylpropanoate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylidenecyclohexyl)methyl 2-methylpropanoate is sourced from PubChem (CID 147453211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).