propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate

C13H22O2 — CID 19833862

IUPACpropyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C)(C)C1C(=O)OCCC
InChIInChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h11H,2,5-9H2,1,3-4H3
InChIKeyZNZAUHJMNHQGJX-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds3

About propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate

propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate (PubChem CID 19833862) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
PubChem CID19833862
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namepropyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C)(C)C1C(=O)OCCC
InChIInChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h11H,2,5-9H2,1,3-4H3
InChIKeyZNZAUHJMNHQGJX-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
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 propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
The IUPAC name of propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate (CID 19833862) is propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate is C=C1CCCC(C)(C)C1C(=O)OCCC.
What is the InChIKey of propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
The InChIKey is ZNZAUHJMNHQGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h11H,2,5-9H2,1,3-4H3.
What are the key properties of propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 19833862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).