1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene

C16H24O2 — CID 24770155

IUPAC1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene
SMILESC=CCc1cc(OCCC(C)C)ccc1OCC
InChIInChI=1S/C16H24O2/c1-5-7-14-12-15(18-11-10-13(3)4)8-9-16(14)17-6-2/h5,8-9,12-13H,1,6-7,10-11H2,2-4H3
InChIKeyCMSCOBIMZOTSHT-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.24
Rot. Bonds8

About 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene

1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene (PubChem CID 24770155) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene
PubChem CID24770155
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene
SMILESC=CCc1cc(OCCC(C)C)ccc1OCC
InChIInChI=1S/C16H24O2/c1-5-7-14-12-15(18-11-10-13(3)4)8-9-16(14)17-6-2/h5,8-9,12-13H,1,6-7,10-11H2,2-4H3
InChIKeyCMSCOBIMZOTSHT-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene?
The IUPAC name of 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene (CID 24770155) is 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene.
What is the SMILES notation for 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene?
The canonical SMILES for 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene is C=CCc1cc(OCCC(C)C)ccc1OCC.
What is the InChIKey of 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene?
The InChIKey is CMSCOBIMZOTSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-7-14-12-15(18-11-10-13(3)4)8-9-16(14)17-6-2/h5,8-9,12-13H,1,6-7,10-11H2,2-4H3.
What are the key properties of 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene?
1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene has a molecular weight of 248.37 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene is sourced from PubChem (CID 24770155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).