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

C12H18O2 — CID 90394765

IUPAC(1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC=CCC1
InChIInChI=1S/C12H18O2/c1-4-12(8-6-5-7-9-12)14-11(13)10(2)3/h5-6H,2,4,7-9H2,1,3H3
InChIKeyUBNDRYHKYKPOMN-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds3

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

(1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate (PubChem CID 90394765) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate
PubChem CID90394765
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC=CCC1
InChIInChI=1S/C12H18O2/c1-4-12(8-6-5-7-9-12)14-11(13)10(2)3/h5-6H,2,4,7-9H2,1,3H3
InChIKeyUBNDRYHKYKPOMN-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 (1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate (CID 90394765) is (1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CC=CCC1.
What is the InChIKey of (1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate?
The InChIKey is UBNDRYHKYKPOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-12(8-6-5-7-9-12)14-11(13)10(2)3/h5-6H,2,4,7-9H2,1,3H3.
What are the key properties of (1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate?
(1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohex-3-en-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 90394765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).