methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate

C22H34O3 — CID 56988547

IUPACmethyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)C2)CCCC1
InChIInChI=1S/C22H34O3/c1-21(2,3)17-12-14(13-18(19(17)23)22(4,5)6)15-10-8-9-11-16(15)20(24)25-7/h12,14,18H,8-11,13H2,1-7H3
InChIKeySNZMVGNTEKICLA-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.25
Rot. Bonds2

About methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate

methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate (PubChem CID 56988547) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate
PubChem CID56988547
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namemethyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)C2)CCCC1
InChIInChI=1S/C22H34O3/c1-21(2,3)17-12-14(13-18(19(17)23)22(4,5)6)15-10-8-9-11-16(15)20(24)25-7/h12,14,18H,8-11,13H2,1-7H3
InChIKeySNZMVGNTEKICLA-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate with MolForge

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Related Compounds

(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
Methyl Tetrahydrosarcoate
CID 44445649
Isodehydroluffariellolide
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(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl myrtenate
CID 6429099
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132748
dimethyl (3aR,7R,8aS)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
CID 10447866
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 12314124
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 14864224
Cespitularin K
CID 16083137

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate (CID 56988547) is methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate is COC(=O)C1=C(C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)C2)CCCC1.
What is the InChIKey of methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate?
The InChIKey is SNZMVGNTEKICLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-21(2,3)17-12-14(13-18(19(17)23)22(4,5)6)15-10-8-9-11-16(15)20(24)25-7/h12,14,18H,8-11,13H2,1-7H3.
What are the key properties of methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate?
methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate has a molecular weight of 346.51 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 56988547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).