3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate

C18H24O6 — CID 141437228

IUPAC3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate
SMILESCC=CC(=O)OCCCOC(=O)c1ccc(OC(C)OCC)cc1
InChIInChI=1S/C18H24O6/c1-4-7-17(19)22-12-6-13-23-18(20)15-8-10-16(11-9-15)24-14(3)21-5-2/h4,7-11,14H,5-6,12-13H2,1-3H3
InChIKeyOXWNOKJIOASEFA-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.11
Rot. Bonds10

About 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate

3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate (PubChem CID 141437228) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate.

Molecular Properties

Compound Name3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate
PubChem CID141437228
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate
SMILESCC=CC(=O)OCCCOC(=O)c1ccc(OC(C)OCC)cc1
InChIInChI=1S/C18H24O6/c1-4-7-17(19)22-12-6-13-23-18(20)15-8-10-16(11-9-15)24-14(3)21-5-2/h4,7-11,14H,5-6,12-13H2,1-3H3
InChIKeyOXWNOKJIOASEFA-UHFFFAOYSA-N
XLogP3.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
CID 118099525
4-(3-but-2-enoyloxypropoxy)benzoic acid
CID 57190413
2-[1-(4-ethylphenoxy)ethoxy]ethyl 4-methoxybenzoate
CID 140648608
2-but-2-enoyloxyethyl 4-(dimethylamino)benzoate
CID 141413988
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate
CID 22895835
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301
4-(1-ethoxyethoxy)aniline
CID 139920192
butyl 4-(2-methylpropoxy)benzoate
CID 82186422

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate?
The IUPAC name of 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate (CID 141437228) is 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate.
What is the SMILES notation for 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate?
The canonical SMILES for 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate is CC=CC(=O)OCCCOC(=O)c1ccc(OC(C)OCC)cc1.
What is the InChIKey of 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate?
The InChIKey is OXWNOKJIOASEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-4-7-17(19)22-12-6-13-23-18(20)15-8-10-16(11-9-15)24-14(3)21-5-2/h4,7-11,14H,5-6,12-13H2,1-3H3.
What are the key properties of 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate?
3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate has a molecular weight of 336.38 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate is sourced from PubChem (CID 141437228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).