2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate

C23H40O2 — CID 123567739

IUPAC2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1(C)C=CC(C(CC(C)(C)C)C(C)(C)C)=CC1
InChIInChI=1S/C23H40O2/c1-11-22(8,9)25-19(24)23(10)14-12-17(13-15-23)18(21(5,6)7)16-20(2,3)4/h12-14,18H,11,15-16H2,1-10H3
InChIKeyWTNCGIHHIIKTLX-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.71
Rot. Bonds5

About 2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate

2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 123567739) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID123567739
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1(C)C=CC(C(CC(C)(C)C)C(C)(C)C)=CC1
InChIInChI=1S/C23H40O2/c1-11-22(8,9)25-19(24)23(10)14-12-17(13-15-23)18(21(5,6)7)16-20(2,3)4/h12-14,18H,11,15-16H2,1-10H3
InChIKeyWTNCGIHHIIKTLX-UHFFFAOYSA-N
XLogP6.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate (CID 123567739) is 2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate is CCC(C)(C)OC(=O)C1(C)C=CC(C(CC(C)(C)C)C(C)(C)C)=CC1.
What is the InChIKey of 2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is WTNCGIHHIIKTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-11-22(8,9)25-19(24)23(10)14-12-17(13-15-23)18(21(5,6)7)16-20(2,3)4/h12-14,18H,11,15-16H2,1-10H3.
What are the key properties of 2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate?
2-methylbutan-2-yl 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 348.57 g/mol, XLogP of 6.71, 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 1-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 123567739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).