methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate

C14H22O3 — CID 67089209

IUPACmethyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1=C(C)C(OC)CCC1(C)C
InChIInChI=1S/C14H22O3/c1-10-11(6-7-13(15)17-5)14(2,3)9-8-12(10)16-4/h6-7,12H,8-9H2,1-5H3
InChIKeyDGOMCYWLTUGORY-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.87
Rot. Bonds3

About methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate

methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate (PubChem CID 67089209) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate
PubChem CID67089209
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1=C(C)C(OC)CCC1(C)C
InChIInChI=1S/C14H22O3/c1-10-11(6-7-13(15)17-5)14(2,3)9-8-12(10)16-4/h6-7,12H,8-9H2,1-5H3
InChIKeyDGOMCYWLTUGORY-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-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

3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 66855769
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 11180552
6-methoxy-1,2,3,3-tetramethylcyclohexene
CID 11041115
[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 177250693
(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
(2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile
CID 10860902
(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 11810208
[3-[(1E,3E,5E,7Z)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] nitrite
CID 59256258
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3R)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065204
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3S)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065205
CID 58182516
CID 58182516
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
CID 46236215

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate (CID 67089209) is methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate is COC(=O)C=CC1=C(C)C(OC)CCC1(C)C.
What is the InChIKey of methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate?
The InChIKey is DGOMCYWLTUGORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-11(6-7-13(15)17-5)14(2,3)9-8-12(10)16-4/h6-7,12H,8-9H2,1-5H3.
What are the key properties of methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate?
methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 67089209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).