butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate

C19H30O4 — CID 141402394

IUPACbutyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C1C=CC=CC1(OC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C19H30O4/c1-7-8-13-22-16(20)15-11-9-10-12-19(15,23-14(2)3)17(21)18(4,5)6/h9-12,14-15H,7-8,13H2,1-6H3
InChIKeyRJTACZDFMGEEJL-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.85
Rot. Bonds7

About butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate

butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402394) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
PubChem CID141402394
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namebutyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C1C=CC=CC1(OC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C19H30O4/c1-7-8-13-22-16(20)15-11-9-10-12-19(15,23-14(2)3)17(21)18(4,5)6/h9-12,14-15H,7-8,13H2,1-6H3
InChIKeyRJTACZDFMGEEJL-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
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-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate (CID 141402394) is butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate is CCCCOC(=O)C1C=CC=CC1(OC(C)C)C(=O)C(C)(C)C.
What is the InChIKey of butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is RJTACZDFMGEEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-7-8-13-22-16(20)15-11-9-10-12-19(15,23-14(2)3)17(21)18(4,5)6/h9-12,14-15H,7-8,13H2,1-6H3.
What are the key properties of butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(2,2-dimethylpropanoyl)-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).