(3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate

C12H18O2 — CID 6442931

IUPAC(3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1C=C(C)CCC1
InChIInChI=1S/C12H18O2/c1-4-10(3)12(13)14-11-7-5-6-9(2)8-11/h4,8,11H,5-7H2,1-3H3/b10-4+
InChIKeyZIYLMLGWSWDVBO-ONNFQVAWSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds2

About (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate

(3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate (PubChem CID 6442931) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
PubChem CID6442931
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1C=C(C)CCC1
InChIInChI=1S/C12H18O2/c1-4-10(3)12(13)14-11-7-5-6-9(2)8-11/h4,8,11H,5-7H2,1-3H3/b10-4+
InChIKeyZIYLMLGWSWDVBO-ONNFQVAWSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
The IUPAC name of (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate (CID 6442931) is (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1C=C(C)CCC1.
What is the InChIKey of (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
The InChIKey is ZIYLMLGWSWDVBO-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-10(3)12(13)14-11-7-5-6-9(2)8-11/h4,8,11H,5-7H2,1-3H3/b10-4+.
What are the key properties of (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
(3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6442931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).