3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene

C23H48O2 — CID 161182129

IUPAC3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene
SMILESC=CC.CCCCCCCCC(CCC)(OC)C(CC)(CC)OCC
InChIInChI=1S/C20H42O2.C3H6/c1-7-12-13-14-15-16-18-20(21-6,17-8-2)19(9-3,10-4)22-11-5;1-3-2/h7-18H2,1-6H3;3H,1H2,2H3
InChIKeyUSPGQTSEDNIZDA-UHFFFAOYSA-N
MW356.64 g/mol
LogP7.71
Rot. Bonds15

About 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene

3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene (PubChem CID 161182129) has the molecular formula C23H48O2 and a molecular weight of 356.64 g/mol. Its IUPAC name is 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene.

Molecular Properties

Compound Name3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene
PubChem CID161182129
Molecular FormulaC23H48O2
Molecular Weight356.64 g/mol
Exact Mass356.37
IUPAC Name3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene
SMILESC=CC.CCCCCCCCC(CCC)(OC)C(CC)(CC)OCC
InChIInChI=1S/C20H42O2.C3H6/c1-7-12-13-14-15-16-18-20(21-6,17-8-2)19(9-3,10-4)22-11-5;1-3-2/h7-18H2,1-6H3;3H,1H2,2H3
InChIKeyUSPGQTSEDNIZDA-UHFFFAOYSA-N
XLogP7.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene?
The IUPAC name of 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene (CID 161182129) is 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene.
What is the SMILES notation for 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene?
The canonical SMILES for 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene is C=CC.CCCCCCCCC(CCC)(OC)C(CC)(CC)OCC.
What is the InChIKey of 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene?
The InChIKey is USPGQTSEDNIZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2.C3H6/c1-7-12-13-14-15-16-18-20(21-6,17-8-2)19(9-3,10-4)22-11-5;1-3-2/h7-18H2,1-6H3;3H,1H2,2H3.
What are the key properties of 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene?
3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene has a molecular weight of 356.64 g/mol, XLogP of 7.71, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-ethyl-4-methoxy-4-propyldodecane;prop-1-ene is sourced from PubChem (CID 161182129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).