ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate

C23H39BrO5 — CID 143820186

IUPACethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1=C(CCCCCCBr)CCC=C1OCCCC(O)OCC
InChIInChI=1S/C23H39BrO5/c1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2/h13,22,25H,3-12,14-18H2,1-2H3
InChIKeyOMAPNUGWAZWZQJ-UHFFFAOYSA-N
MW475.46 g/mol
LogP5.80
Rot. Bonds17

About ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate

ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate (PubChem CID 143820186) has the molecular formula C23H39BrO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate
PubChem CID143820186
Molecular FormulaC23H39BrO5
Molecular Weight475.46 g/mol
Exact Mass474.20
IUPAC Nameethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1=C(CCCCCCBr)CCC=C1OCCCC(O)OCC
InChIInChI=1S/C23H39BrO5/c1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2/h13,22,25H,3-12,14-18H2,1-2H3
InChIKeyOMAPNUGWAZWZQJ-UHFFFAOYSA-N
XLogP5.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate
CID 89175631
ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate
CID 89207607
Ethyl 3-[6-(4-ethoxy-4-hydroxybutoxy)-2-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]propanoate
CID 143820185

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate (CID 143820186) is ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate is CCOC(=O)CCC1=C(CCCCCCBr)CCC=C1OCCCC(O)OCC.
What is the InChIKey of ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate?
The InChIKey is OMAPNUGWAZWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39BrO5/c1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2/h13,22,25H,3-12,14-18H2,1-2H3.
What are the key properties of ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate?
ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate has a molecular weight of 475.46 g/mol, XLogP of 5.80, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate is sourced from PubChem (CID 143820186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).