1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane

C19H38O3 — CID 18008814

IUPAC1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane
SMILESCCCCCCC1CCCC1(CC(OCC)OCC)OCC
InChIInChI=1S/C19H38O3/c1-5-9-10-11-13-17-14-12-15-19(17,22-8-4)16-18(20-6-2)21-7-3/h17-18H,5-16H2,1-4H3
InChIKeyIYRQLRMZLXBGDC-UHFFFAOYSA-N
MW314.51 g/mol
LogP5.32
Rot. Bonds13

About 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane

1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane (PubChem CID 18008814) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane
PubChem CID18008814
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane
SMILESCCCCCCC1CCCC1(CC(OCC)OCC)OCC
InChIInChI=1S/C19H38O3/c1-5-9-10-11-13-17-14-12-15-19(17,22-8-4)16-18(20-6-2)21-7-3/h17-18H,5-16H2,1-4H3
InChIKeyIYRQLRMZLXBGDC-UHFFFAOYSA-N
XLogP5.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane?
The IUPAC name of 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane (CID 18008814) is 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane?
The canonical SMILES for 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane is CCCCCCC1CCCC1(CC(OCC)OCC)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane?
The InChIKey is IYRQLRMZLXBGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3/c1-5-9-10-11-13-17-14-12-15-19(17,22-8-4)16-18(20-6-2)21-7-3/h17-18H,5-16H2,1-4H3.
What are the key properties of 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane?
1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane has a molecular weight of 314.51 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-1-ethoxy-2-hexylcyclopentane is sourced from PubChem (CID 18008814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).