2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C45H48O10 — CID 173332460

IUPAC2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C(=O)O)C(C1=CC=CC1)C1=CC=CC1.C=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)Oc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O3.C14H14O2.C7H10O3.C4H6O2/c1-14(2)20(22)23-18-11-9-17(10-12-18)19(21)13-8-16-6-4-15(3)5-7-16;1-10(14(15)16)13(11-6-2-3-7-11)12-8-4-5-9-12;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h4-13H,1H2,2-3H3;2-6,8,13H,1,7,9H2,(H,15,16);6H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyZWRWYEKRPNOTQA-UHFFFAOYSA-N
MW748.87 g/mol
LogP8.54
Rot. Bonds13

About 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 173332460) has the molecular formula C45H48O10 and a molecular weight of 748.87 g/mol. Its IUPAC name is 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID173332460
Molecular FormulaC45H48O10
Molecular Weight748.87 g/mol
Exact Mass748.32
IUPAC Name2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C(=O)O)C(C1=CC=CC1)C1=CC=CC1.C=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)Oc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O3.C14H14O2.C7H10O3.C4H6O2/c1-14(2)20(22)23-18-11-9-17(10-12-18)19(21)13-8-16-6-4-15(3)5-7-16;1-10(14(15)16)13(11-6-2-3-7-11)12-8-4-5-9-12;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h4-13H,1H2,2-3H3;2-6,8,13H,1,7,9H2,(H,15,16);6H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyZWRWYEKRPNOTQA-UHFFFAOYSA-N
XLogP8.54
TPSA156.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.87
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 70479424
2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid
CID 67781660
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylprop-2-enoate;yttrium
CID 167370288
hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87932793
[2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 164841725
buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene
CID 174763598
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87902348
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 101177227
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954

Frequently Asked Questions

What is the IUPAC name of 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 173332460) is 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C(=O)O)C(C1=CC=CC1)C1=CC=CC1.C=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)Oc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is ZWRWYEKRPNOTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3.C14H14O2.C7H10O3.C4H6O2/c1-14(2)20(22)23-18-11-9-17(10-12-18)19(21)13-8-16-6-4-15(3)5-7-16;1-10(14(15)16)13(11-6-2-3-7-11)12-8-4-5-9-12;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h4-13H,1H2,2-3H3;2-6,8,13H,1,7,9H2,(H,15,16);6H,1,3-4H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 748.87 g/mol, XLogP of 8.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 173332460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).