butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate

C16H24O5 — CID 175308364

IUPACbutyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCCCCOC(=O)C1=CCC(C)(OCC(=O)OCC)C=C1
InChIInChI=1S/C16H24O5/c1-4-6-11-20-15(18)13-7-9-16(3,10-8-13)21-12-14(17)19-5-2/h7-9H,4-6,10-12H2,1-3H3
InChIKeyWWMDNVYUWJMAQC-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.55
Rot. Bonds8

About butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate

butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 175308364) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate
PubChem CID175308364
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namebutyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCCCCOC(=O)C1=CCC(C)(OCC(=O)OCC)C=C1
InChIInChI=1S/C16H24O5/c1-4-6-11-20-15(18)13-7-9-16(3,10-8-13)21-12-14(17)19-5-2/h7-9H,4-6,10-12H2,1-3H3
InChIKeyWWMDNVYUWJMAQC-UHFFFAOYSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.55
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-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate (CID 175308364) is butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate is CCCCOC(=O)C1=CCC(C)(OCC(=O)OCC)C=C1.
What is the InChIKey of butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is WWMDNVYUWJMAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-6-11-20-15(18)13-7-9-16(3,10-8-13)21-12-14(17)19-5-2/h7-9H,4-6,10-12H2,1-3H3.
What are the key properties of butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate?
butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-ethoxy-2-oxoethoxy)-4-methylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 175308364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).