(4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one

C22H36O5 — CID 12884309

IUPAC(4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
SMILESO=C1C[C@@H](OC2CCCCO2)C=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C22H36O5/c23-20-17-19(27-22-12-6-9-15-26-22)16-18(20)10-4-2-1-3-7-13-24-21-11-5-8-14-25-21/h16,19,21-22H,1-15,17H2/t19-,21?,22?/m0/s1
InChIKeyQJOKXVMMIJLEFX-KPQWGBOZSA-N
MW380.53 g/mol
LogP4.68
Rot. Bonds11

About (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one

(4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one (PubChem CID 12884309) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
PubChem CID12884309
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
SMILESO=C1C[C@@H](OC2CCCCO2)C=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C22H36O5/c23-20-17-19(27-22-12-6-9-15-26-22)16-18(20)10-4-2-1-3-7-13-24-21-11-5-8-14-25-21/h16,19,21-22H,1-15,17H2/t19-,21?,22?/m0/s1
InChIKeyQJOKXVMMIJLEFX-KPQWGBOZSA-N
XLogP4.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
The IUPAC name of (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one (CID 12884309) is (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
The canonical SMILES for (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one is O=C1C[C@@H](OC2CCCCO2)C=C1CCCCCCCOC1CCCCO1.
What is the InChIKey of (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
The InChIKey is QJOKXVMMIJLEFX-KPQWGBOZSA-N. The full InChI is InChI=1S/C22H36O5/c23-20-17-19(27-22-12-6-9-15-26-22)16-18(20)10-4-2-1-3-7-13-24-21-11-5-8-14-25-21/h16,19,21-22H,1-15,17H2/t19-,21?,22?/m0/s1.
What are the key properties of (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
(4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one has a molecular weight of 380.53 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one is sourced from PubChem (CID 12884309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).