4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid

C20H31BrO5 — CID 21287014

IUPAC4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid
SMILESCCCC1(OCCCCCBr)CC(OCCCC(=O)O)=CC=C1C(C)=O
InChIInChI=1S/C20H31BrO5/c1-3-11-20(26-14-6-4-5-12-21)15-17(9-10-18(20)16(2)22)25-13-7-8-19(23)24/h9-10H,3-8,11-15H2,1-2H3,(H,23,24)
InChIKeyPVBXHVXZKIZGKF-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.79
Rot. Bonds14

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

4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid (PubChem CID 21287014) has the molecular formula C20H31BrO5 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid
PubChem CID21287014
Molecular FormulaC20H31BrO5
Molecular Weight431.37 g/mol
Exact Mass430.14
IUPAC Name4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid
SMILESCCCC1(OCCCCCBr)CC(OCCCC(=O)O)=CC=C1C(C)=O
InChIInChI=1S/C20H31BrO5/c1-3-11-20(26-14-6-4-5-12-21)15-17(9-10-18(20)16(2)22)25-13-7-8-19(23)24/h9-10H,3-8,11-15H2,1-2H3,(H,23,24)
InChIKeyPVBXHVXZKIZGKF-UHFFFAOYSA-N
XLogP4.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-Acetyl-3-[(5-bromopentyl)oxy]-3-propylphenoxy]butanoic acid ethyl ester
CID 70419125
[4-Acetyl-3-[(5-bromopentyl)oxy]-3-propylphenoxy]acetic acid ethyl ester
CID 70420308
3,6-Bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 118455776
5-(1-Bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 155295986
2-[4-Acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid
CID 21286998

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid?
The IUPAC name of 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid (CID 21287014) is 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid.
What is the SMILES notation for 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid?
The canonical SMILES for 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid is CCCC1(OCCCCCBr)CC(OCCCC(=O)O)=CC=C1C(C)=O.
What is the InChIKey of 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid?
The InChIKey is PVBXHVXZKIZGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO5/c1-3-11-20(26-14-6-4-5-12-21)15-17(9-10-18(20)16(2)22)25-13-7-8-19(23)24/h9-10H,3-8,11-15H2,1-2H3,(H,23,24).
What are the key properties of 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid?
4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid has a molecular weight of 431.37 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxybutanoic acid is sourced from PubChem (CID 21287014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).