butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate

C17H26O4 — CID 141402402

IUPACbutyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C1C=CC=C(C)C1(O)C(=O)CC(C)C
InChIInChI=1S/C17H26O4/c1-5-6-10-21-16(19)14-9-7-8-13(4)17(14,20)15(18)11-12(2)3/h7-9,12,14,20H,5-6,10-11H2,1-4H3
InChIKeyXDDLAAODYVOBKO-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.81
Rot. Bonds7

About butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate

butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402402) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID141402402
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namebutyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C1C=CC=C(C)C1(O)C(=O)CC(C)C
InChIInChI=1S/C17H26O4/c1-5-6-10-21-16(19)14-9-7-8-13(4)17(14,20)15(18)11-12(2)3/h7-9,12,14,20H,5-6,10-11H2,1-4H3
InChIKeyXDDLAAODYVOBKO-UHFFFAOYSA-N
XLogP2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate (CID 141402402) is butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate is CCCCOC(=O)C1C=CC=C(C)C1(O)C(=O)CC(C)C.
What is the InChIKey of butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is XDDLAAODYVOBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-6-10-21-16(19)14-9-7-8-13(4)17(14,20)15(18)11-12(2)3/h7-9,12,14,20H,5-6,10-11H2,1-4H3.
What are the key properties of butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate?
butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-hydroxy-5-methyl-6-(3-methylbutanoyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).