2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate

C20H32O4 — CID 141402415

IUPAC2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)COC(=O)C1C=CC=CC1(OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H32O4/c1-14(2)13-23-16(21)15-11-9-10-12-20(15,24-19(6,7)8)17(22)18(3,4)5/h9-12,14-15H,13H2,1-8H3
InChIKeyWSLOQWVUMCQAGA-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.10
Rot. Bonds5

About 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate

2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402415) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate
PubChem CID141402415
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)COC(=O)C1C=CC=CC1(OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H32O4/c1-14(2)13-23-16(21)15-11-9-10-12-20(15,24-19(6,7)8)17(22)18(3,4)5/h9-12,14-15H,13H2,1-8H3
InChIKeyWSLOQWVUMCQAGA-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate with MolForge

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Related Compounds

Dimethyl 8,10-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134923816
[(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
CID 54309957
[(1R)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
CID 54309958
Cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate
CID 91533901
Ethyl 6-methoxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate
CID 141402388
2-Methylpropyl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 141402392
2-Methylbutan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 141402393
Butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
CID 141402394
2-Methylpropyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate
CID 141402421
2-Methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate
CID 141402424
Ethyl 6-hydroxy-5-methyl-6-(2-methylpropanoyl)cyclohexa-2,4-diene-1-carboxylate
CID 141402425
Propan-2-yl 6-(2,2-dimethylpropanoyl)-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 141402426

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate (CID 141402415) is 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate is CC(C)COC(=O)C1C=CC=CC1(OC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is WSLOQWVUMCQAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-14(2)13-23-16(21)15-11-9-10-12-20(15,24-19(6,7)8)17(22)18(3,4)5/h9-12,14-15H,13H2,1-8H3.
What are the key properties of 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate?
2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(2,2-dimethylpropanoyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).