ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate

C26H36O6 — CID 144648395

IUPACethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCCCCCc1ccc(C2=CC(OCC(=O)OCC)=CC(OCC(=O)OCC)C2C)cc1
InChIInChI=1S/C26H36O6/c1-5-8-9-10-20-11-13-21(14-12-20)23-15-22(31-17-25(27)29-6-2)16-24(19(23)4)32-18-26(28)30-7-3/h11-16,19,24H,5-10,17-18H2,1-4H3
InChIKeySFONNGDTYLSFIZ-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.86
Rot. Bonds13

About ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate

ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate (PubChem CID 144648395) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate
PubChem CID144648395
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Nameethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCCCCCc1ccc(C2=CC(OCC(=O)OCC)=CC(OCC(=O)OCC)C2C)cc1
InChIInChI=1S/C26H36O6/c1-5-8-9-10-20-11-13-21(14-12-20)23-15-22(31-17-25(27)29-6-2)16-24(19(23)4)32-18-26(28)30-7-3/h11-16,19,24H,5-10,17-18H2,1-4H3
InChIKeySFONNGDTYLSFIZ-UHFFFAOYSA-N
XLogP4.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate
CID 144648402
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol
CID 160636627
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 4-octylbenzoate
CID 19591720
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
ethyl (4-pentylphenyl) carbonate
CID 118690159
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate (CID 144648395) is ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The canonical SMILES for ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate is CCCCCc1ccc(C2=CC(OCC(=O)OCC)=CC(OCC(=O)OCC)C2C)cc1.
What is the InChIKey of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The InChIKey is SFONNGDTYLSFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-5-8-9-10-20-11-13-21(14-12-20)23-15-22(31-17-25(27)29-6-2)16-24(19(23)4)32-18-26(28)30-7-3/h11-16,19,24H,5-10,17-18H2,1-4H3.
What are the key properties of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate?
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate has a molecular weight of 444.57 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate is sourced from PubChem (CID 144648395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).