2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid

C24H34O5 — CID 90409122

IUPAC2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(c3cccc(OCC4CCCCC4)c3)(CC1)OC2
InChIInChI=1S/C24H34O5/c25-22(26)17-27-14-13-23-9-11-24(12-10-23,29-18-23)20-7-4-8-21(15-20)28-16-19-5-2-1-3-6-19/h4,7-8,15,19H,1-3,5-6,9-14,16-18H2,(H,25,26)
InChIKeyLCFFHZLJFSKQSL-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.92
Rot. Bonds9

About 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid

2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid (PubChem CID 90409122) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
PubChem CID90409122
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(c3cccc(OCC4CCCCC4)c3)(CC1)OC2
InChIInChI=1S/C24H34O5/c25-22(26)17-27-14-13-23-9-11-24(12-10-23,29-18-23)20-7-4-8-21(15-20)28-16-19-5-2-1-3-6-19/h4,7-8,15,19H,1-3,5-6,9-14,16-18H2,(H,25,26)
InChIKeyLCFFHZLJFSKQSL-UHFFFAOYSA-N
XLogP4.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid
CID 123490440
2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
CID 90408995
2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
CID 90408503
4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane
CID 129068323
2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
CID 90408604
4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane
CID 129068332
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
CID 158607530
(3-propoxyphenoxy)methylcyclooctane
CID 69097441
2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
CID 86279027
cyclohexylmethoxybenzene
CID 14399287
2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
CID 90408512

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid (CID 90409122) is 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid is O=C(O)COCCC12CCC(c3cccc(OCC4CCCCC4)c3)(CC1)OC2.
What is the InChIKey of 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
The InChIKey is LCFFHZLJFSKQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c25-22(26)17-27-14-13-23-9-11-24(12-10-23,29-18-23)20-7-4-8-21(15-20)28-16-19-5-2-1-3-6-19/h4,7-8,15,19H,1-3,5-6,9-14,16-18H2,(H,25,26).
What are the key properties of 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid has a molecular weight of 402.53 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid is sourced from PubChem (CID 90409122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).