(1,3-dimethylcyclohexyl) 2-methylidenebutanoate

C13H22O2 — CID 156770864

IUPAC(1,3-dimethylcyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1(C)CCCC(C)C1
InChIInChI=1S/C13H22O2/c1-5-11(3)12(14)15-13(4)8-6-7-10(2)9-13/h10H,3,5-9H2,1-2,4H3
InChIKeyZPRTTZLGASBBNL-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds3

About (1,3-dimethylcyclohexyl) 2-methylidenebutanoate

(1,3-dimethylcyclohexyl) 2-methylidenebutanoate (PubChem CID 156770864) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1,3-dimethylcyclohexyl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(1,3-dimethylcyclohexyl) 2-methylidenebutanoate
PubChem CID156770864
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1,3-dimethylcyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1(C)CCCC(C)C1
InChIInChI=1S/C13H22O2/c1-5-11(3)12(14)15-13(4)8-6-7-10(2)9-13/h10H,3,5-9H2,1-2,4H3
InChIKeyZPRTTZLGASBBNL-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylcyclohexyl) 2-methylidenebutanoate?
The IUPAC name of (1,3-dimethylcyclohexyl) 2-methylidenebutanoate (CID 156770864) is (1,3-dimethylcyclohexyl) 2-methylidenebutanoate.
What is the SMILES notation for (1,3-dimethylcyclohexyl) 2-methylidenebutanoate?
The canonical SMILES for (1,3-dimethylcyclohexyl) 2-methylidenebutanoate is C=C(CC)C(=O)OC1(C)CCCC(C)C1.
What is the InChIKey of (1,3-dimethylcyclohexyl) 2-methylidenebutanoate?
The InChIKey is ZPRTTZLGASBBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-11(3)12(14)15-13(4)8-6-7-10(2)9-13/h10H,3,5-9H2,1-2,4H3.
What are the key properties of (1,3-dimethylcyclohexyl) 2-methylidenebutanoate?
(1,3-dimethylcyclohexyl) 2-methylidenebutanoate has a molecular weight of 210.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylcyclohexyl) 2-methylidenebutanoate is sourced from PubChem (CID 156770864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).