4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate

C28H30O7 — CID 69011239

IUPAC4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C(=O)O)C(C=CC(=O)O)(C=Cc1ccccc1)Cc1ccccc1.C=C(C)C(=O)OCCO
InChIInChI=1S/C22H20O4.C6H10O3/c1-17(21(25)26)22(15-13-20(23)24,16-19-10-6-3-7-11-19)14-12-18-8-4-2-5-9-18;1-5(2)6(8)9-4-3-7/h2-15H,1,16H2,(H,23,24)(H,25,26);7H,1,3-4H2,2H3
InChIKeyYSFBJQUBVSQXHB-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.31
Rot. Bonds11

About 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate

4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate (PubChem CID 69011239) has the molecular formula C28H30O7 and a molecular weight of 478.54 g/mol. Its IUPAC name is 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
PubChem CID69011239
Molecular FormulaC28H30O7
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Name4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C(=O)O)C(C=CC(=O)O)(C=Cc1ccccc1)Cc1ccccc1.C=C(C)C(=O)OCCO
InChIInChI=1S/C22H20O4.C6H10O3/c1-17(21(25)26)22(15-13-20(23)24,16-19-10-6-3-7-11-19)14-12-18-8-4-2-5-9-18;1-5(2)6(8)9-4-3-7/h2-15H,1,16H2,(H,23,24)(H,25,26);7H,1,3-4H2,2H3
InChIKeyYSFBJQUBVSQXHB-UHFFFAOYSA-N
XLogP4.31
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid
CID 69011240
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483
tert-butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70370105
2-hydroxyethyl 2-methylprop-2-enoate;phenylmethoxymethylbenzene
CID 70268341
2-(3-phenylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;styrene
CID 175223098
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
ethylbenzene;2-hydroxyethyl prop-2-enoate;propyl 2-methylprop-2-enoate
CID 123212080
[2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate
CID 175537717
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-hydroxyethyl prop-2-enoate;2-methylprop-2-enoic acid;styrene
CID 174493800
butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88689251

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate?
The IUPAC name of 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate (CID 69011239) is 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate is C=C(C(=O)O)C(C=CC(=O)O)(C=Cc1ccccc1)Cc1ccccc1.C=C(C)C(=O)OCCO.
What is the InChIKey of 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate?
The InChIKey is YSFBJQUBVSQXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4.C6H10O3/c1-17(21(25)26)22(15-13-20(23)24,16-19-10-6-3-7-11-19)14-12-18-8-4-2-5-9-18;1-5(2)6(8)9-4-3-7/h2-15H,1,16H2,(H,23,24)(H,25,26);7H,1,3-4H2,2H3.
What are the key properties of 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate?
4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate has a molecular weight of 478.54 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 69011239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).