2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate

C18H28O4 — CID 141402424

IUPAC2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1C=CC=CC1(OC)C(=O)CC(C)C
InChIInChI=1S/C18H28O4/c1-7-17(4,5)22-16(20)14-10-8-9-11-18(14,21-6)15(19)12-13(2)3/h8-11,13-14H,7,12H2,1-6H3
InChIKeyHIAZXGKKJNHQNR-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.46
Rot. Bonds7

About 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate

2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402424) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID141402424
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1C=CC=CC1(OC)C(=O)CC(C)C
InChIInChI=1S/C18H28O4/c1-7-17(4,5)22-16(20)14-10-8-9-11-18(14,21-6)15(19)12-13(2)3/h8-11,13-14H,7,12H2,1-6H3
InChIKeyHIAZXGKKJNHQNR-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate (CID 141402424) is 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate is CCC(C)(C)OC(=O)C1C=CC=CC1(OC)C(=O)CC(C)C.
What is the InChIKey of 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is HIAZXGKKJNHQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-7-17(4,5)22-16(20)14-10-8-9-11-18(14,21-6)15(19)12-13(2)3/h8-11,13-14H,7,12H2,1-6H3.
What are the key properties of 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate?
2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 6-methoxy-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).