3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid

C12H20O4 — CID 67855727

IUPAC3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid
SMILESC=CCCC(CC(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C12H20O4/c1-2-3-6-10(9-11(13)14)16-12-7-4-5-8-15-12/h2,10,12H,1,3-9H2,(H,13,14)/t10?,12-/m1/s1
InChIKeyRBHQDWFIQRYFKM-TVKKRMFBSA-N
MW228.29 g/mol
LogP2.34
Rot. Bonds7

About 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid

3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid (PubChem CID 67855727) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid.

Molecular Properties

Compound Name3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid
PubChem CID67855727
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid
SMILESC=CCCC(CC(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C12H20O4/c1-2-3-6-10(9-11(13)14)16-12-7-4-5-8-15-12/h2,10,12H,1,3-9H2,(H,13,14)/t10?,12-/m1/s1
InChIKeyRBHQDWFIQRYFKM-TVKKRMFBSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid?
The IUPAC name of 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid (CID 67855727) is 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid.
What is the SMILES notation for 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid?
The canonical SMILES for 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid is C=CCCC(CC(=O)O)O[C@@H]1CCCCO1.
What is the InChIKey of 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid?
The InChIKey is RBHQDWFIQRYFKM-TVKKRMFBSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-6-10(9-11(13)14)16-12-7-4-5-8-15-12/h2,10,12H,1,3-9H2,(H,13,14)/t10?,12-/m1/s1.
What are the key properties of 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid?
3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-oxan-2-yl]oxyhept-6-enoic acid is sourced from PubChem (CID 67855727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).