ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate

C20H31BrO5 — CID 70420308

IUPACethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate
SMILESCCCC1(OCCCCCBr)CC(OCC(=O)OCC)=CC=C1C(C)=O
InChIInChI=1S/C20H31BrO5/c1-4-11-20(26-13-8-6-7-12-21)14-17(9-10-18(20)16(3)22)25-15-19(23)24-5-2/h9-10H,4-8,11-15H2,1-3H3
InChIKeyYQVGRQVIQKDAML-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.49
Rot. Bonds13

About ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate

ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate (PubChem CID 70420308) has the molecular formula C20H31BrO5 and a molecular weight of 431.37 g/mol. Its IUPAC name is ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate
PubChem CID70420308
Molecular FormulaC20H31BrO5
Molecular Weight431.37 g/mol
Exact Mass430.14
IUPAC Nameethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate
SMILESCCCC1(OCCCCCBr)CC(OCC(=O)OCC)=CC=C1C(C)=O
InChIInChI=1S/C20H31BrO5/c1-4-11-20(26-13-8-6-7-12-21)14-17(9-10-18(20)16(3)22)25-15-19(23)24-5-2/h9-10H,4-8,11-15H2,1-3H3
InChIKeyYQVGRQVIQKDAML-UHFFFAOYSA-N
XLogP4.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate?
The IUPAC name of ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate (CID 70420308) is ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate?
The canonical SMILES for ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate is CCCC1(OCCCCCBr)CC(OCC(=O)OCC)=CC=C1C(C)=O.
What is the InChIKey of ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate?
The InChIKey is YQVGRQVIQKDAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO5/c1-4-11-20(26-13-8-6-7-12-21)14-17(9-10-18(20)16(3)22)25-15-19(23)24-5-2/h9-10H,4-8,11-15H2,1-3H3.
What are the key properties of ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate?
ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate has a molecular weight of 431.37 g/mol, XLogP of 4.49, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetate is sourced from PubChem (CID 70420308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).