ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate

C13H16O4 — CID 171541480

IUPACethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC1=C(C(=O)OCC)C(C)CC=C1
InChIInChI=1S/C13H16O4/c1-4-11(14)17-10-8-6-7-9(3)12(10)13(15)16-5-2/h4,6,8-9H,1,5,7H2,2-3H3
InChIKeyCWVQPZZLNPDOHC-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.13
Rot. Bonds4

About ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate

ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 171541480) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate
PubChem CID171541480
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC1=C(C(=O)OCC)C(C)CC=C1
InChIInChI=1S/C13H16O4/c1-4-11(14)17-10-8-6-7-9(3)12(10)13(15)16-5-2/h4,6,8-9H,1,5,7H2,2-3H3
InChIKeyCWVQPZZLNPDOHC-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate
CID 66809538
N,N-diethylprop-2-enamide;ethyl prop-2-enoate;prop-2-enoic acid
CID 118451441
ethyl prop-2-enoate;1H-indene
CID 174624786
ethene;ethyl prop-2-enoate;urea
CID 22098038
ethyl acetate;prop-2-enoic acid
CID 87362107
N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylbutanamide
CID 134569543
ethyl 2,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylate
CID 131849152
ethyl 4-prop-2-enoylbenzoate
CID 14093547

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate (CID 171541480) is ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate is C=CC(=O)OC1=C(C(=O)OCC)C(C)CC=C1.
What is the InChIKey of ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is CWVQPZZLNPDOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-11(14)17-10-8-6-7-9(3)12(10)13(15)16-5-2/h4,6,8-9H,1,5,7H2,2-3H3.
What are the key properties of ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate?
ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 171541480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).