(1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate

C11H16O2 — CID 90394770

IUPAC(1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC=CCC1
InChIInChI=1S/C11H16O2/c1-9(2)10(12)13-11(3)7-5-4-6-8-11/h4-5H,1,6-8H2,2-3H3
InChIKeyXATFTTKEONCHBJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds2

About (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate

(1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate (PubChem CID 90394770) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate
PubChem CID90394770
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC=CCC1
InChIInChI=1S/C11H16O2/c1-9(2)10(12)13-11(3)7-5-4-6-8-11/h4-5H,1,6-8H2,2-3H3
InChIKeyXATFTTKEONCHBJ-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
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 (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate (CID 90394770) is (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CC=CCC1.
What is the InChIKey of (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate?
The InChIKey is XATFTTKEONCHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(2)10(12)13-11(3)7-5-4-6-8-11/h4-5H,1,6-8H2,2-3H3.
What are the key properties of (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate?
(1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate has a molecular weight of 180.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohex-3-en-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 90394770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).