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

C18H27BrO5 — CID 21286998

IUPAC2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid
SMILESCCCC1(OCCCCCBr)CC(OCC(=O)O)=CC=C1C(C)=O
InChIInChI=1S/C18H27BrO5/c1-3-9-18(24-11-6-4-5-10-19)12-15(23-13-17(21)22)7-8-16(18)14(2)20/h7-8H,3-6,9-13H2,1-2H3,(H,21,22)
InChIKeyOEPUVVCOLDYQRD-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.01
Rot. Bonds12

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

2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid (PubChem CID 21286998) has the molecular formula C18H27BrO5 and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid
PubChem CID21286998
Molecular FormulaC18H27BrO5
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid
SMILESCCCC1(OCCCCCBr)CC(OCC(=O)O)=CC=C1C(C)=O
InChIInChI=1S/C18H27BrO5/c1-3-9-18(24-11-6-4-5-10-19)12-15(23-13-17(21)22)7-8-16(18)14(2)20/h7-8H,3-6,9-13H2,1-2H3,(H,21,22)
InChIKeyOEPUVVCOLDYQRD-UHFFFAOYSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid (CID 21286998) is 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid is CCCC1(OCCCCCBr)CC(OCC(=O)O)=CC=C1C(C)=O.
What is the InChIKey of 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid?
The InChIKey is OEPUVVCOLDYQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO5/c1-3-9-18(24-11-6-4-5-10-19)12-15(23-13-17(21)22)7-8-16(18)14(2)20/h7-8H,3-6,9-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid?
2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid has a molecular weight of 403.31 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-5-(5-bromopentoxy)-5-propylcyclohexa-1,3-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 21286998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).