[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene

C13H16O — CID 10559531

IUPAC[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene
SMILESC=C(C)/C=C(/OCC)c1ccccc1
InChIInChI=1S/C13H16O/c1-4-14-13(10-11(2)3)12-8-6-5-7-9-12/h5-10H,2,4H2,1,3H3/b13-10+
InChIKeyGPGDSKQPLVUYML-JLHYYAGUSA-N
MW188.27 g/mol
LogP3.64
Rot. Bonds4

About [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene

[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene (PubChem CID 10559531) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene
PubChem CID10559531
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene
SMILESC=C(C)/C=C(/OCC)c1ccccc1
InChIInChI=1S/C13H16O/c1-4-14-13(10-11(2)3)12-8-6-5-7-9-12/h5-10H,2,4H2,1,3H3/b13-10+
InChIKeyGPGDSKQPLVUYML-JLHYYAGUSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E)-1-ethoxybuta-1,3-dienyl]benzene
CID 10487466
[(Z)-1-ethoxy-2-phenylethenyl]benzene
CID 12610888
[(E)-1-ethoxy-2-methylsulfinylethenyl]benzene
CID 121219020
3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
1-methoxybut-1-enylbenzene
CID 69305429
ethenamine;prop-1-en-2-ylbenzene
CID 172805831
[(1Z)-1-ethoxy-3-phenylbuta-1,3-dienoxy]-trimethylsilane
CID 177433215
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
[(Z)-3-benzoyloxy-1-ethoxy-3-phenylprop-2-enylidene]chromium
CID 11038038
3-ethoxy-5-phenylhexa-2,4-dienoic acid
CID 71373190
ethoxyethane;1-phenylethenylbenzene
CID 69353422

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene?
The IUPAC name of [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene (CID 10559531) is [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene.
What is the SMILES notation for [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene?
The canonical SMILES for [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene is C=C(C)/C=C(/OCC)c1ccccc1.
What is the InChIKey of [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene?
The InChIKey is GPGDSKQPLVUYML-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H16O/c1-4-14-13(10-11(2)3)12-8-6-5-7-9-12/h5-10H,2,4H2,1,3H3/b13-10+.
What are the key properties of [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene?
[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene has a molecular weight of 188.27 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 10559531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).