1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate

C21H24O8 — CID 69167558

IUPAC1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate
SMILESC=C(C)C(=O)OCCOC(=O)C(C(=C)C(=O)OCCOc1ccccc1)C(C)=O
InChIInChI=1S/C21H24O8/c1-14(2)19(23)27-12-13-29-21(25)18(16(4)22)15(3)20(24)28-11-10-26-17-8-6-5-7-9-17/h5-9,18H,1,3,10-13H2,2,4H3
InChIKeyZHZBXGWCDWVAEZ-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.03
Rot. Bonds12

About 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate

1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate (PubChem CID 69167558) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate
PubChem CID69167558
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate
SMILESC=C(C)C(=O)OCCOC(=O)C(C(=C)C(=O)OCCOc1ccccc1)C(C)=O
InChIInChI=1S/C21H24O8/c1-14(2)19(23)27-12-13-29-21(25)18(16(4)22)15(3)20(24)28-11-10-26-17-8-6-5-7-9-17/h5-9,18H,1,3,10-13H2,2,4H3
InChIKeyZHZBXGWCDWVAEZ-UHFFFAOYSA-N
XLogP2.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate
CID 134385835
2-(1-phenoxypropan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 170549371
2-fluoro-1,4-dimethylbenzene;bis(2-phenoxyethyl 2-methylprop-2-enoate)
CID 144896572
2-[4-(2-hydroxy-2-phenylacetyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 153322915
2-[2-[3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 118333861
2-(2-hydroxyethoxy)-1-phenoxyethanol;2-methylprop-2-enoic acid;2-phenoxyethyl 2-methylprop-2-enoate
CID 159557307
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate?
The IUPAC name of 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate (CID 69167558) is 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate.
What is the SMILES notation for 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate?
The canonical SMILES for 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate is C=C(C)C(=O)OCCOC(=O)C(C(=C)C(=O)OCCOc1ccccc1)C(C)=O.
What is the InChIKey of 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate?
The InChIKey is ZHZBXGWCDWVAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-14(2)19(23)27-12-13-29-21(25)18(16(4)22)15(3)20(24)28-11-10-26-17-8-6-5-7-9-17/h5-9,18H,1,3,10-13H2,2,4H3.
What are the key properties of 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate?
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate has a molecular weight of 404.42 g/mol, XLogP of 2.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate is sourced from PubChem (CID 69167558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).