2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane

C20H40O3 — CID 151798853

IUPAC2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane
SMILESCCCCCCCC(CC1OC1CCCCC)C(C)(OC)OC
InChIInChI=1S/C20H40O3/c1-6-8-10-11-13-14-17(20(3,21-4)22-5)16-19-18(23-19)15-12-9-7-2/h17-19H,6-16H2,1-5H3
InChIKeyRYEJJETVNWYSMX-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.71
Rot. Bonds15

About 2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane

2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane (PubChem CID 151798853) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane.

Molecular Properties

Compound Name2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane
PubChem CID151798853
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane
SMILESCCCCCCCC(CC1OC1CCCCC)C(C)(OC)OC
InChIInChI=1S/C20H40O3/c1-6-8-10-11-13-14-17(20(3,21-4)22-5)16-19-18(23-19)15-12-9-7-2/h17-19H,6-16H2,1-5H3
InChIKeyRYEJJETVNWYSMX-UHFFFAOYSA-N
XLogP5.71
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane?
The IUPAC name of 2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane (CID 151798853) is 2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane.
What is the SMILES notation for 2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane?
The canonical SMILES for 2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane is CCCCCCCC(CC1OC1CCCCC)C(C)(OC)OC.
What is the InChIKey of 2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane?
The InChIKey is RYEJJETVNWYSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-6-8-10-11-13-14-17(20(3,21-4)22-5)16-19-18(23-19)15-12-9-7-2/h17-19H,6-16H2,1-5H3.
What are the key properties of 2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane?
2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane has a molecular weight of 328.54 g/mol, XLogP of 5.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dimethoxyethyl)nonyl]-3-pentyloxirane is sourced from PubChem (CID 151798853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).