(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate

C18H24O6 — CID 159802316

IUPAC(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)OC(COCC)COc1ccccc1
InChIInChI=1S/C18H24O6/c1-3-17(19)22-12-8-11-18(20)24-16(13-21-4-2)14-23-15-9-6-5-7-10-15/h3,5-7,9-10,16H,1,4,8,11-14H2,2H3
InChIKeyLJQKUMALPNJMEI-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.52
Rot. Bonds12

About (1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate

(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate (PubChem CID 159802316) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate.

Molecular Properties

Compound Name(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
PubChem CID159802316
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)OC(COCC)COc1ccccc1
InChIInChI=1S/C18H24O6/c1-3-17(19)22-12-8-11-18(20)24-16(13-21-4-2)14-23-15-9-6-5-7-10-15/h3,5-7,9-10,16H,1,4,8,11-14H2,2H3
InChIKeyLJQKUMALPNJMEI-UHFFFAOYSA-N
XLogP2.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate?
The IUPAC name of (1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate (CID 159802316) is (1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate.
What is the SMILES notation for (1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate?
The canonical SMILES for (1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate is C=CC(=O)OCCCC(=O)OC(COCC)COc1ccccc1.
What is the InChIKey of (1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate?
The InChIKey is LJQKUMALPNJMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-3-17(19)22-12-8-11-18(20)24-16(13-21-4-2)14-23-15-9-6-5-7-10-15/h3,5-7,9-10,16H,1,4,8,11-14H2,2H3.
What are the key properties of (1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate?
(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate has a molecular weight of 336.38 g/mol, XLogP of 2.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 159802316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).