1-buta-1,3-dien-2-yl-3-ethoxybenzene

C12H14O — CID 123164385

IUPAC1-buta-1,3-dien-2-yl-3-ethoxybenzene
SMILESC=CC(=C)c1cccc(OCC)c1
InChIInChI=1S/C12H14O/c1-4-10(3)11-7-6-8-12(9-11)13-5-2/h4,6-9H,1,3,5H2,2H3
InChIKeyGPNSDOUYROXXKA-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.28
Rot. Bonds4

About 1-buta-1,3-dien-2-yl-3-ethoxybenzene

1-buta-1,3-dien-2-yl-3-ethoxybenzene (PubChem CID 123164385) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-3-ethoxybenzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-3-ethoxybenzene
PubChem CID123164385
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-buta-1,3-dien-2-yl-3-ethoxybenzene
SMILESC=CC(=C)c1cccc(OCC)c1
InChIInChI=1S/C12H14O/c1-4-10(3)11-7-6-8-12(9-11)13-5-2/h4,6-9H,1,3,5H2,2H3
InChIKeyGPNSDOUYROXXKA-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyphenyl)-3-oxopropanal
CID 55266464
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
2-(3-ethoxyphenyl)-2-oxoacetaldehyde
CID 19004915
3-ethoxy-N-prop-2-enylbenzamide
CID 4957446
3-ethoxy-N-methyl-N-prop-2-enylbenzamide
CID 123374812
1-ethenyl-3-ethoxybenzene
CID 11672687
methyl 3-ethoxybenzoate
CID 3267781
(1Z)-3-ethoxy-N-hydroxybenzenecarboximidoyl chloride
CID 12024113
3-ethoxy-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086754
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4957698

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-3-ethoxybenzene?
The IUPAC name of 1-buta-1,3-dien-2-yl-3-ethoxybenzene (CID 123164385) is 1-buta-1,3-dien-2-yl-3-ethoxybenzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-3-ethoxybenzene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-3-ethoxybenzene is C=CC(=C)c1cccc(OCC)c1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-3-ethoxybenzene?
The InChIKey is GPNSDOUYROXXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-4-10(3)11-7-6-8-12(9-11)13-5-2/h4,6-9H,1,3,5H2,2H3.
What are the key properties of 1-buta-1,3-dien-2-yl-3-ethoxybenzene?
1-buta-1,3-dien-2-yl-3-ethoxybenzene has a molecular weight of 174.24 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-3-ethoxybenzene is sourced from PubChem (CID 123164385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).