4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C33H46O14 — CID 157318449

IUPAC4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC(C)(C)C(C)=O.C=C(C)C(O)OCCOC(=O)CCC(=O)OCCOc1ccccc1
InChIInChI=1S/C18H24O7.C15H22O7/c1-14(2)18(21)25-13-12-24-17(20)9-8-16(19)23-11-10-22-15-6-4-3-5-7-15;1-10(2)14(19)21-9-8-20-12(17)6-7-13(18)22-15(4,5)11(3)16/h3-7,18,21H,1,8-13H2,2H3;1,6-9H2,2-5H3
InChIKeyBDWPOEUPDCRXQT-UHFFFAOYSA-N
MW666.72 g/mol
LogP3.18
Rot. Bonds21

About 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 157318449) has the molecular formula C33H46O14 and a molecular weight of 666.72 g/mol. Its IUPAC name is 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID157318449
Molecular FormulaC33H46O14
Molecular Weight666.72 g/mol
Exact Mass666.29
IUPAC Name4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC(C)(C)C(C)=O.C=C(C)C(O)OCCOC(=O)CCC(=O)OCCOc1ccccc1
InChIInChI=1S/C18H24O7.C15H22O7/c1-14(2)18(21)25-13-12-24-17(20)9-8-16(19)23-11-10-22-15-6-4-3-5-7-15;1-10(2)14(19)21-9-8-20-12(17)6-7-13(18)22-15(4,5)11(3)16/h3-7,18,21H,1,8-13H2,2H3;1,6-9H2,2-5H3
InChIKeyBDWPOEUPDCRXQT-UHFFFAOYSA-N
XLogP3.18
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate with MolForge

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Related Compounds

2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-(1-phenoxypropan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 170549371
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate
CID 69167558
2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 155446398
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
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-[4-(2-hydroxy-2-phenylacetyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 153322915
2-(2-hydroxyethoxy)-1-phenoxyethanol;2-methylprop-2-enoic acid;2-phenoxyethyl 2-methylprop-2-enoate
CID 159557307
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
2-fluoro-1,4-dimethylbenzene;bis(2-phenoxyethyl 2-methylprop-2-enoate)
CID 144896572

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 157318449) is 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OC(C)(C)C(C)=O.C=C(C)C(O)OCCOC(=O)CCC(=O)OCCOc1ccccc1.
What is the InChIKey of 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is BDWPOEUPDCRXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7.C15H22O7/c1-14(2)18(21)25-13-12-24-17(20)9-8-16(19)23-11-10-22-15-6-4-3-5-7-15;1-10(2)14(19)21-9-8-20-12(17)6-7-13(18)22-15(4,5)11(3)16/h3-7,18,21H,1,8-13H2,2H3;1,6-9H2,2-5H3.
What are the key properties of 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 666.72 g/mol, XLogP of 3.18, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl] 1-O-(2-phenoxyethyl) butanedioate;4-O-(2-methyl-3-oxobutan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 157318449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).