butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate

C18H28O5 — CID 169101128

IUPACbutyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate
SMILESCCCCOC(=O)C1=CCC(C)(OCC(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C18H28O5/c1-6-7-12-21-16(20)14-8-10-18(5,11-9-14)22-13-15(19)23-17(2,3)4/h8-10H,6-7,11-13H2,1-5H3
InChIKeySWOOBTJTGDXDNI-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.33
Rot. Bonds7

About butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate

butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 169101128) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate
PubChem CID169101128
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namebutyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate
SMILESCCCCOC(=O)C1=CCC(C)(OCC(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C18H28O5/c1-6-7-12-21-16(20)14-8-10-18(5,11-9-14)22-13-15(19)23-17(2,3)4/h8-10H,6-7,11-13H2,1-5H3
InChIKeySWOOBTJTGDXDNI-UHFFFAOYSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate (CID 169101128) is butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate is CCCCOC(=O)C1=CCC(C)(OCC(=O)OC(C)(C)C)C=C1.
What is the InChIKey of butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is SWOOBTJTGDXDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-6-7-12-21-16(20)14-8-10-18(5,11-9-14)22-13-15(19)23-17(2,3)4/h8-10H,6-7,11-13H2,1-5H3.
What are the key properties of butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate?
butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 169101128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).