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

C22H35BrO5 — CID 70419125

IUPACethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate
SMILESCCCC1(OCCCCCBr)CC(OCCCC(=O)OCC)=CC=C1C(C)=O
InChIInChI=1S/C22H35BrO5/c1-4-13-22(28-16-8-6-7-14-23)17-19(11-12-20(22)18(3)24)27-15-9-10-21(25)26-5-2/h11-12H,4-10,13-17H2,1-3H3
InChIKeyQCXGTGJXXMVJCY-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.27
Rot. Bonds15

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

ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate (PubChem CID 70419125) has the molecular formula C22H35BrO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate
PubChem CID70419125
Molecular FormulaC22H35BrO5
Molecular Weight459.42 g/mol
Exact Mass458.17
IUPAC Nameethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate
SMILESCCCC1(OCCCCCBr)CC(OCCCC(=O)OCC)=CC=C1C(C)=O
InChIInChI=1S/C22H35BrO5/c1-4-13-22(28-16-8-6-7-14-23)17-19(11-12-20(22)18(3)24)27-15-9-10-21(25)26-5-2/h11-12H,4-10,13-17H2,1-3H3
InChIKeyQCXGTGJXXMVJCY-UHFFFAOYSA-N
XLogP5.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.27
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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Related Compounds

[4-Acetyl-3-[(5-bromopentyl)oxy]-3-propylphenoxy]acetic acid ethyl ester
CID 70420308
2-[4-Acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid
CID 21286998
4-[4-Acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid
CID 21287014

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate?
The IUPAC name of ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate (CID 70419125) is ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate is CCCC1(OCCCCCBr)CC(OCCCC(=O)OCC)=CC=C1C(C)=O.
What is the InChIKey of ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate?
The InChIKey is QCXGTGJXXMVJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrO5/c1-4-13-22(28-16-8-6-7-14-23)17-19(11-12-20(22)18(3)24)27-15-9-10-21(25)26-5-2/h11-12H,4-10,13-17H2,1-3H3.
What are the key properties of ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate?
ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate has a molecular weight of 459.42 g/mol, XLogP of 5.27, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoate is sourced from PubChem (CID 70419125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).