bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid

C49H54O14 — CID 160765372

IUPACbis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid
SMILESC1CCOC1.C=Cc1ccc(CO)cc1.C=Cc1ccc(COC(=O)CC(=O)O)cc1.C=Cc1ccc(COC(=O)CC(=O)OCc2ccc(C=C)cc2)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C21H20O4.C12H12O4.C9H10O.C4H8O.C3H4O4/c1-3-16-5-9-18(10-6-16)14-24-20(22)13-21(23)25-15-19-11-7-17(4-2)8-12-19;1-2-9-3-5-10(6-4-9)8-16-12(15)7-11(13)14;1-2-8-3-5-9(7-10)6-4-8;1-2-4-5-3-1;4-2(5)1-3(6)7/h3-12H,1-2,13-15H2;2-6H,1,7-8H2,(H,13,14);2-6,10H,1,7H2;1-4H2;1H2,(H,4,5)(H,6,7)
InChIKeyRYPRQOGEBMJEER-UHFFFAOYSA-N
MW866.96 g/mol
LogP8.16
Rot. Bonds17

About bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid

bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid (PubChem CID 160765372) has the molecular formula C49H54O14 and a molecular weight of 866.96 g/mol. Its IUPAC name is bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid.

Molecular Properties

Compound Namebis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid
PubChem CID160765372
Molecular FormulaC49H54O14
Molecular Weight866.96 g/mol
Exact Mass866.35
IUPAC Namebis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid
SMILESC1CCOC1.C=Cc1ccc(CO)cc1.C=Cc1ccc(COC(=O)CC(=O)O)cc1.C=Cc1ccc(COC(=O)CC(=O)OCc2ccc(C=C)cc2)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C21H20O4.C12H12O4.C9H10O.C4H8O.C3H4O4/c1-3-16-5-9-18(10-6-16)14-24-20(22)13-21(23)25-15-19-11-7-17(4-2)8-12-19;1-2-9-3-5-10(6-4-9)8-16-12(15)7-11(13)14;1-2-8-3-5-9(7-10)6-4-8;1-2-4-5-3-1;4-2(5)1-3(6)7/h3-12H,1-2,13-15H2;2-6H,1,7-8H2,(H,13,14);2-6,10H,1,7H2;1-4H2;1H2,(H,4,5)(H,6,7)
InChIKeyRYPRQOGEBMJEER-UHFFFAOYSA-N
XLogP8.16
TPSA220.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.96
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid
CID 102125035
(2S)-2-amino-5-[(4-ethenylphenyl)methoxy]-5-oxopentanoic acid
CID 67951060
(4-ethenylphenyl)methyl 5-phenylpentanoate
CID 102362530
(4-ethenylphenyl)methyl cyclopentanecarboxylate
CID 175015138
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
[4-[(4-ethenylphenyl)methoxy]phenyl]methanol
CID 19105443
bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate
CID 71350544
methyl carbamate;oxetane;styrene
CID 68829385
4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid
CID 144823163
4-ethenylphenol;(4-ethenylphenyl)methanol;phosphane;vanadium
CID 158621664

Frequently Asked Questions

What is the IUPAC name of bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid?
The IUPAC name of bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid (CID 160765372) is bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid.
What is the SMILES notation for bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid?
The canonical SMILES for bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid is C1CCOC1.C=Cc1ccc(CO)cc1.C=Cc1ccc(COC(=O)CC(=O)O)cc1.C=Cc1ccc(COC(=O)CC(=O)OCc2ccc(C=C)cc2)cc1.O=C(O)CC(=O)O.
What is the InChIKey of bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid?
The InChIKey is RYPRQOGEBMJEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4.C12H12O4.C9H10O.C4H8O.C3H4O4/c1-3-16-5-9-18(10-6-16)14-24-20(22)13-21(23)25-15-19-11-7-17(4-2)8-12-19;1-2-9-3-5-10(6-4-9)8-16-12(15)7-11(13)14;1-2-8-3-5-9(7-10)6-4-8;1-2-4-5-3-1;4-2(5)1-3(6)7/h3-12H,1-2,13-15H2;2-6H,1,7-8H2,(H,13,14);2-6,10H,1,7H2;1-4H2;1H2,(H,4,5)(H,6,7).
What are the key properties of bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid?
bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid has a molecular weight of 866.96 g/mol, XLogP of 8.16, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid is sourced from PubChem (CID 160765372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).