butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate

C16H24O4 — CID 141402390

IUPACbutyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C1C=CC=C(C)C1(O)C(=O)CCC
InChIInChI=1S/C16H24O4/c1-4-6-11-20-15(18)13-10-7-9-12(3)16(13,19)14(17)8-5-2/h7,9-10,13,19H,4-6,8,11H2,1-3H3
InChIKeyGLDBTARWVIVJSA-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.56
Rot. Bonds7

About butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate

butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402390) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID141402390
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namebutyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C1C=CC=C(C)C1(O)C(=O)CCC
InChIInChI=1S/C16H24O4/c1-4-6-11-20-15(18)13-10-7-9-12(3)16(13,19)14(17)8-5-2/h7,9-10,13,19H,4-6,8,11H2,1-3H3
InChIKeyGLDBTARWVIVJSA-UHFFFAOYSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.56
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-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (CID 141402390) is butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is CCCCOC(=O)C1C=CC=C(C)C1(O)C(=O)CCC.
What is the InChIKey of butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is GLDBTARWVIVJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-6-11-20-15(18)13-10-7-9-12(3)16(13,19)14(17)8-5-2/h7,9-10,13,19H,4-6,8,11H2,1-3H3.
What are the key properties of butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).