(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid

C20H34O5 — CID 70478357

IUPAC(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid
SMILESCCCCCCOCC[C@@H]1[C@H](CCOC/C=C/C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34O5/c1-2-3-4-5-12-23-14-10-16-17(19-9-8-18(16)25-19)11-15-24-13-6-7-20(21)22/h6-7,16-19H,2-5,8-15H2,1H3,(H,21,22)/b7-6+/t16-,17+,18-,19+/m1/s1
InChIKeyJXUZHPZTAFWABL-GIZGKNGMSA-N
MW354.49 g/mol
LogP3.81
Rot. Bonds14

About (E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid

(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid (PubChem CID 70478357) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid
PubChem CID70478357
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid
SMILESCCCCCCOCC[C@@H]1[C@H](CCOC/C=C/C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H34O5/c1-2-3-4-5-12-23-14-10-16-17(19-9-8-18(16)25-19)11-15-24-13-6-7-20(21)22/h6-7,16-19H,2-5,8-15H2,1H3,(H,21,22)/b7-6+/t16-,17+,18-,19+/m1/s1
InChIKeyJXUZHPZTAFWABL-GIZGKNGMSA-N
XLogP3.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[[(1S,2R,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]but-2-enoic acid
CID 18599947
(5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676002
(5Z)-7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676039
7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid
CID 54494320
(Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 88661269
4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
CID 54279485
(E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
CID 70411994
5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide
CID 57300134
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 67903612
2-[3-[[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598920
(2E,4E)-6-butoxyhexa-2,4-dienoic acid
CID 88991006

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid?
The IUPAC name of (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) is (E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid is CCCCCCOCC[C@@H]1[C@H](CCOC/C=C/C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid?
The InChIKey is JXUZHPZTAFWABL-GIZGKNGMSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-4-5-12-23-14-10-16-17(19-9-8-18(16)25-19)11-15-24-13-6-7-20(21)22/h6-7,16-19H,2-5,8-15H2,1H3,(H,21,22)/b7-6+/t16-,17+,18-,19+/m1/s1.
What are the key properties of (E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid?
(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.81, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid is sourced from PubChem (CID 70478357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).