[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate

C22H32O7 — CID 159786744

IUPAC[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)OC(COCCCCOCC)COc1ccccc1
InChIInChI=1S/C22H32O7/c1-3-21(23)27-16-10-13-22(24)29-20(17-26-15-9-8-14-25-4-2)18-28-19-11-6-5-7-12-19/h3,5-7,11-12,20H,1,4,8-10,13-18H2,2H3
InChIKeyNKSZVVBTBLMOKH-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.32
Rot. Bonds17

About [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate

[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate (PubChem CID 159786744) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate.

Molecular Properties

Compound Name[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
PubChem CID159786744
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)OC(COCCCCOCC)COc1ccccc1
InChIInChI=1S/C22H32O7/c1-3-21(23)27-16-10-13-22(24)29-20(17-26-15-9-8-14-25-4-2)18-28-19-11-6-5-7-12-19/h3,5-7,11-12,20H,1,4,8-10,13-18H2,2H3
InChIKeyNKSZVVBTBLMOKH-UHFFFAOYSA-N
XLogP3.32
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate?
The IUPAC name of [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate (CID 159786744) is [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate.
What is the SMILES notation for [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate?
The canonical SMILES for [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate is C=CC(=O)OCCCC(=O)OC(COCCCCOCC)COc1ccccc1.
What is the InChIKey of [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate?
The InChIKey is NKSZVVBTBLMOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7/c1-3-21(23)27-16-10-13-22(24)29-20(17-26-15-9-8-14-25-4-2)18-28-19-11-6-5-7-12-19/h3,5-7,11-12,20H,1,4,8-10,13-18H2,2H3.
What are the key properties of [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate?
[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate has a molecular weight of 408.49 g/mol, XLogP of 3.32, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 159786744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).