2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane

C32H58O3 — CID 139645356

IUPAC2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane
SMILESCCCCCCCCC(OC(CCCCCCCC)(C1CCCC1)C1CO1)(C1CCCC1)C1CO1
InChIInChI=1S/C32H58O3/c1-3-5-7-9-11-17-23-31(29-25-33-29,27-19-13-14-20-27)35-32(30-26-34-30,28-21-15-16-22-28)24-18-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3
InChIKeyPSNWYCRSJBKZST-UHFFFAOYSA-N
MW490.81 g/mol
LogP9.16
Rot. Bonds20

About 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane

2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane (PubChem CID 139645356) has the molecular formula C32H58O3 and a molecular weight of 490.81 g/mol. Its IUPAC name is 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane.

Molecular Properties

Compound Name2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane
PubChem CID139645356
Molecular FormulaC32H58O3
Molecular Weight490.81 g/mol
Exact Mass490.44
IUPAC Name2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane
SMILESCCCCCCCCC(OC(CCCCCCCC)(C1CCCC1)C1CO1)(C1CCCC1)C1CO1
InChIInChI=1S/C32H58O3/c1-3-5-7-9-11-17-23-31(29-25-33-29,27-19-13-14-20-27)35-32(30-26-34-30,28-21-15-16-22-28)24-18-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3
InChIKeyPSNWYCRSJBKZST-UHFFFAOYSA-N
XLogP9.16
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane?
The IUPAC name of 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane (CID 139645356) is 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane.
What is the SMILES notation for 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane?
The canonical SMILES for 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane is CCCCCCCCC(OC(CCCCCCCC)(C1CCCC1)C1CO1)(C1CCCC1)C1CO1.
What is the InChIKey of 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane?
The InChIKey is PSNWYCRSJBKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O3/c1-3-5-7-9-11-17-23-31(29-25-33-29,27-19-13-14-20-27)35-32(30-26-34-30,28-21-15-16-22-28)24-18-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3.
What are the key properties of 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane?
2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane has a molecular weight of 490.81 g/mol, XLogP of 9.16, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane is sourced from PubChem (CID 139645356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).