2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate

C22H38O2 — CID 123296120

IUPAC2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1=CC(C(CC(C)(C)C)C(C)(C)C)=CCC1
InChIInChI=1S/C22H38O2/c1-10-22(8,9)24-19(23)17-13-11-12-16(14-17)18(21(5,6)7)15-20(2,3)4/h12,14,18H,10-11,13,15H2,1-9H3
InChIKeyWAYQSEBFTYMKSO-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.46
Rot. Bonds5

About 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate

2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 123296120) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID123296120
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1=CC(C(CC(C)(C)C)C(C)(C)C)=CCC1
InChIInChI=1S/C22H38O2/c1-10-22(8,9)24-19(23)17-13-11-12-16(14-17)18(21(5,6)7)15-20(2,3)4/h12,14,18H,10-11,13,15H2,1-9H3
InChIKeyWAYQSEBFTYMKSO-UHFFFAOYSA-N
XLogP6.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate with MolForge

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Related Compounds

Heteranthin
CID 16083083
1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CID 68524240
5-Methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one
CID 156581621
Ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
CID 143476645
Tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate
CID 146814375
2-Acetoxy-2,4,6-tri-t-butylcyclohexa-3,5-dienone
CID 13902730
methyl (2Z)-2-(4,5,6,6-tetraethyl-2-oxopyran-3-ylidene)acetate
CID 101543543
ethyl (2Z)-2-(4,5,6,6-tetraethyl-2-oxopyran-3-ylidene)acetate
CID 101543547
methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
CID 134952858
3,6,10,10-Tetramethyl-1-oxa-spiro[4.5]deca-3,6-dien-2-one
CID 591522
tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 11334677
3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 22315857

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate (CID 123296120) is 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate is CCC(C)(C)OC(=O)C1=CC(C(CC(C)(C)C)C(C)(C)C)=CCC1.
What is the InChIKey of 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is WAYQSEBFTYMKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-10-22(8,9)24-19(23)17-13-11-12-16(14-17)18(21(5,6)7)15-20(2,3)4/h12,14,18H,10-11,13,15H2,1-9H3.
What are the key properties of 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate?
2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 334.54 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 123296120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).