1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene

C17H24O3 — CID 11425874

IUPAC1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene
SMILESC=CCOCc1cc(OCC)c(OC)cc1C/C=C/C
InChIInChI=1S/C17H24O3/c1-5-8-9-14-11-16(18-4)17(20-7-3)12-15(14)13-19-10-6-2/h5-6,8,11-12H,2,7,9-10,13H2,1,3-4H3/b8-5+
InChIKeyWHLDRCMIBMZQGK-VMPITWQZSA-N
MW276.38 g/mol
LogP3.92
Rot. Bonds9

About 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene

1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene (PubChem CID 11425874) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene
PubChem CID11425874
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene
SMILESC=CCOCc1cc(OCC)c(OC)cc1C/C=C/C
InChIInChI=1S/C17H24O3/c1-5-8-9-14-11-16(18-4)17(20-7-3)12-15(14)13-19-10-6-2/h5-6,8,11-12H,2,7,9-10,13H2,1,3-4H3/b8-5+
InChIKeyWHLDRCMIBMZQGK-VMPITWQZSA-N
XLogP3.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-but-2-enyl]-5-ethoxy-4-methoxyphenyl]methanol
CID 23247254
1,5-diethoxy-2-methoxy-4-prop-2-enylbenzene
CID 22295057
4-methoxy-3-(prop-2-enoxymethyl)aniline
CID 53363952
3-but-3-en-2-yl-2-ethoxy-1-methoxy-4-(prop-2-enoxymethyl)benzene
CID 23247260
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
CID 66530458
1-ethoxy-2-methoxy-5-methyl-3-prop-2-enylbenzene
CID 21129917
2-(2-bromo-4-ethoxy-5-methoxyphenyl)ethanamine
CID 170868746
4,5-dimethoxy-2-prop-2-enylaniline
CID 606353
3-(4-ethoxy-2,5-dimethoxyphenyl)propan-1-amine
CID 171474993
(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidenehydrazine
CID 168530223
(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methanamine
CID 54849601
4-ethoxy-2-methoxy-1-prop-2-enylbenzene
CID 24770498

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene?
The IUPAC name of 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene (CID 11425874) is 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene.
What is the SMILES notation for 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene?
The canonical SMILES for 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene is C=CCOCc1cc(OCC)c(OC)cc1C/C=C/C.
What is the InChIKey of 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene?
The InChIKey is WHLDRCMIBMZQGK-VMPITWQZSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-8-9-14-11-16(18-4)17(20-7-3)12-15(14)13-19-10-6-2/h5-6,8,11-12H,2,7,9-10,13H2,1,3-4H3/b8-5+.
What are the key properties of 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene?
1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene has a molecular weight of 276.38 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-4-ethoxy-5-methoxy-2-(prop-2-enoxymethyl)benzene is sourced from PubChem (CID 11425874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).