methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate

C14H18O5 — CID 134995497

IUPACmethyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate
SMILESC=CC1(CO)CC(=O)C(C(=C)C(=O)OC)=C(OC)C1
InChIInChI=1S/C14H18O5/c1-5-14(8-15)6-10(16)12(11(7-14)18-3)9(2)13(17)19-4/h5,15H,1-2,6-8H2,3-4H3
InChIKeyRKTFVKWOBDQQFE-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.14
Rot. Bonds5

About methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate

methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate (PubChem CID 134995497) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate
PubChem CID134995497
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate
SMILESC=CC1(CO)CC(=O)C(C(=C)C(=O)OC)=C(OC)C1
InChIInChI=1S/C14H18O5/c1-5-14(8-15)6-10(16)12(11(7-14)18-3)9(2)13(17)19-4/h5,15H,1-2,6-8H2,3-4H3
InChIKeyRKTFVKWOBDQQFE-UHFFFAOYSA-N
XLogP1.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate 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

Sequoiatone E
CID 10872842
Ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
CID 102258169
Methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate
CID 134882739
methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate
CID 134892575
4-(5,5-Dimethyl-6-oxo-cyclohex-1-enyl)-3-hydroxymethylbutyric acid, methyl ester
CID 535313
Methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
CID 21772042
(1S)-5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid
CID 124172230
5-hydroxy-3,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohexene-1-carboxylic acid
CID 124172231
5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid
CID 145222524
Diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-3-methyl-2-butenedioate
CID 54696408
diethyl (E)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate
CID 54710716
Diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate
CID 54716501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate (CID 134995497) is methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate is C=CC1(CO)CC(=O)C(C(=C)C(=O)OC)=C(OC)C1.
What is the InChIKey of methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate?
The InChIKey is RKTFVKWOBDQQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-14(8-15)6-10(16)12(11(7-14)18-3)9(2)13(17)19-4/h5,15H,1-2,6-8H2,3-4H3.
What are the key properties of methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate?
methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate has a molecular weight of 266.29 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate is sourced from PubChem (CID 134995497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).