7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C21H36O4 — CID 18598520

IUPAC7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCC/C=C/COCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H36O4/c1-2-3-4-9-15-24-16-14-18-17(19-12-13-20(18)25-19)10-7-5-6-8-11-21(22)23/h4,9,17-20H,2-3,5-8,10-16H2,1H3,(H,22,23)/b9-4+/t17-,18+,19-,20+/m1/s1
InChIKeySXQPNMBNSIAANM-PNBIWRLASA-N
MW352.52 g/mol
LogP4.97
Rot. Bonds14

About 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 18598520) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID18598520
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCC/C=C/COCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H36O4/c1-2-3-4-9-15-24-16-14-18-17(19-12-13-20(18)25-19)10-7-5-6-8-11-21(22)23/h4,9,17-20H,2-3,5-8,10-16H2,1H3,(H,22,23)/b9-4+/t17-,18+,19-,20+/m1/s1
InChIKeySXQPNMBNSIAANM-PNBIWRLASA-N
XLogP4.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 18598520) is 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CCC/C=C/COCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is SXQPNMBNSIAANM-PNBIWRLASA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-4-9-15-24-16-14-18-17(19-12-13-20(18)25-19)10-7-5-6-8-11-21(22)23/h4,9,17-20H,2-3,5-8,10-16H2,1H3,(H,22,23)/b9-4+/t17-,18+,19-,20+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 352.52 g/mol, XLogP of 4.97, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 18598520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).