2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid

C24H32O5 — CID 123490440

IUPAC2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12COC3(c4cccc(OCC5CCCCC5)c4)CCC13C2
InChIInChI=1S/C24H32O5/c25-21(26)15-27-12-11-22-16-23(22)9-10-24(23,29-17-22)19-7-4-8-20(13-19)28-14-18-5-2-1-3-6-18/h4,7-8,13,18H,1-3,5-6,9-12,14-17H2,(H,25,26)
InChIKeyMUHFRCQOLISRQQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.53
Rot. Bonds9

About 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid

2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid (PubChem CID 123490440) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid
PubChem CID123490440
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12COC3(c4cccc(OCC5CCCCC5)c4)CCC13C2
InChIInChI=1S/C24H32O5/c25-21(26)15-27-12-11-22-16-23(22)9-10-24(23,29-17-22)19-7-4-8-20(13-19)28-14-18-5-2-1-3-6-18/h4,7-8,13,18H,1-3,5-6,9-12,14-17H2,(H,25,26)
InChIKeyMUHFRCQOLISRQQ-UHFFFAOYSA-N
XLogP4.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid with MolForge

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Related Compounds

2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
CID 90409122
2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
CID 90408503
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
CID 90408512
cyclohexylmethoxybenzene
CID 14399287
1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
CID 158607530
2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
CID 90408995
4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
CID 510663
(3-propoxyphenoxy)methylcyclooctane
CID 69097441
4-(cyclohexylmethoxy)pyridine-2-carboxylic acid
CID 62382036
1-(cyclohexylmethoxy)-3-fluorobenzene
CID 60731171
1-[3-(cyclohexylmethoxy)phenyl]-3-iminobutan-1-ol
CID 87693184

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid (CID 123490440) is 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid is O=C(O)COCCC12COC3(c4cccc(OCC5CCCCC5)c4)CCC13C2.
What is the InChIKey of 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid?
The InChIKey is MUHFRCQOLISRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c25-21(26)15-27-12-11-22-16-23(22)9-10-24(23,29-17-22)19-7-4-8-20(13-19)28-14-18-5-2-1-3-6-18/h4,7-8,13,18H,1-3,5-6,9-12,14-17H2,(H,25,26).
What are the key properties of 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid?
2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid has a molecular weight of 400.52 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid is sourced from PubChem (CID 123490440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).