4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid

C14H24O5 — CID 67903612

IUPAC4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESO=C(O)CCCOCC[C@H]1[C@@H](CCO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H24O5/c15-7-5-10-11(13-4-3-12(10)19-13)6-9-18-8-1-2-14(16)17/h10-13,15H,1-9H2,(H,16,17)/t10-,11+,12-,13+/m1/s1
InChIKeyKCUCFGIOXFPBAJ-XQHKEYJVSA-N
MW272.34 g/mol
LogP1.43
Rot. Bonds9

About 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid

4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (PubChem CID 67903612) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
PubChem CID67903612
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESO=C(O)CCCOCC[C@H]1[C@@H](CCO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H24O5/c15-7-5-10-11(13-4-3-12(10)19-13)6-9-18-8-1-2-14(16)17/h10-13,15H,1-9H2,(H,16,17)/t10-,11+,12-,13+/m1/s1
InChIKeyKCUCFGIOXFPBAJ-XQHKEYJVSA-N
XLogP1.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54542162
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597570
5-[[(1S,2R,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 18599966
4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
CID 54279485
(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid
CID 70478357
3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid
CID 54253501
7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54279303
(4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid
CID 54374697
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
8-(3-carboxypropoxy)octanoic acid
CID 154155651
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
CID 159827287

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The IUPAC name of 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (CID 67903612) is 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The canonical SMILES for 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is O=C(O)CCCOCC[C@H]1[C@@H](CCO)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The InChIKey is KCUCFGIOXFPBAJ-XQHKEYJVSA-N. The full InChI is InChI=1S/C14H24O5/c15-7-5-10-11(13-4-3-12(10)19-13)6-9-18-8-1-2-14(16)17/h10-13,15H,1-9H2,(H,16,17)/t10-,11+,12-,13+/m1/s1.
What are the key properties of 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is sourced from PubChem (CID 67903612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).