1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane

C22H36O3 — CID 163241395

IUPAC1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane
SMILESC=C(C)c1ccc(C(=C)COCCOCCOCCCC)cc1.CC
InChIInChI=1S/C20H30O3.C2H6/c1-5-6-11-21-12-13-22-14-15-23-16-18(4)20-9-7-19(8-10-20)17(2)3;1-2/h7-10H,2,4-6,11-16H2,1,3H3;1-2H3
InChIKeyVHJQEWAKGXPVDS-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.61
Rot. Bonds13

About 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane

1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane (PubChem CID 163241395) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane.

Molecular Properties

Compound Name1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane
PubChem CID163241395
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane
SMILESC=C(C)c1ccc(C(=C)COCCOCCOCCCC)cc1.CC
InChIInChI=1S/C20H30O3.C2H6/c1-5-6-11-21-12-13-22-14-15-23-16-18(4)20-9-7-19(8-10-20)17(2)3;1-2/h7-10H,2,4-6,11-16H2,1,3H3;1-2H3
InChIKeyVHJQEWAKGXPVDS-UHFFFAOYSA-N
XLogP5.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-ylbenzene
CID 175197492
3-pentoxyprop-1-en-2-ylbenzene
CID 174460660
1-[2-(2-methylprop-2-enoxy)ethoxy]butane
CID 87922728
1-[3-[2-(2-ethoxyethoxy)ethoxy]prop-1-en-2-yl]-3-prop-1-en-2-ylbenzene
CID 156647387
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene
CID 22132053
1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
CID 58428325
1,4-bis[1-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]benzene
CID 158088780
2-butoxy-1-(4-propan-2-ylphenyl)ethanone
CID 43801215
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
1-(2-methylprop-2-enoxy)dodecane
CID 156690078
CID 136913587
CID 136913587

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane?
The IUPAC name of 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane (CID 163241395) is 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane.
What is the SMILES notation for 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane?
The canonical SMILES for 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane is C=C(C)c1ccc(C(=C)COCCOCCOCCCC)cc1.CC.
What is the InChIKey of 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane?
The InChIKey is VHJQEWAKGXPVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3.C2H6/c1-5-6-11-21-12-13-22-14-15-23-16-18(4)20-9-7-19(8-10-20)17(2)3;1-2/h7-10H,2,4-6,11-16H2,1,3H3;1-2H3.
What are the key properties of 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane?
1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane has a molecular weight of 348.53 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane is sourced from PubChem (CID 163241395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).