(5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid

C29H32O6 — CID 87975407

IUPAC(5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CCCO)C(=O)OC(=O)C(=C)C(C=Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26O4.C4H6O2/c1-19(10-9-17-26)24(27)29-25(28)20(2)23(18-22-13-7-4-8-14-22)16-15-21-11-5-3-6-12-21;1-3(2)4(5)6/h3-8,11-16,23,26H,1-2,9-10,17-18H2;1H2,2H3,(H,5,6)
InChIKeyAJJHZCAQXYPANE-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.16
Rot. Bonds11

About (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid

(5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid (PubChem CID 87975407) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid
PubChem CID87975407
Molecular FormulaC29H32O6
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Name(5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CCCO)C(=O)OC(=O)C(=C)C(C=Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26O4.C4H6O2/c1-19(10-9-17-26)24(27)29-25(28)20(2)23(18-22-13-7-4-8-14-22)16-15-21-11-5-3-6-12-21;1-3(2)4(5)6/h3-8,11-16,23,26H,1-2,9-10,17-18H2;1H2,2H3,(H,5,6)
InChIKeyAJJHZCAQXYPANE-UHFFFAOYSA-N
XLogP5.16
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 89457385
2-methylidene-3-(2-phenylethenyl)heptanoic acid
CID 54501886
[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate
CID 89456993
methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
CID 71340290
(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one
CID 101059452
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
methyl (E)-2-methylidene-6-phenylhex-5-enoate
CID 58412278
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid?
The IUPAC name of (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid (CID 87975407) is (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(CCCO)C(=O)OC(=O)C(=C)C(C=Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid?
The InChIKey is AJJHZCAQXYPANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4.C4H6O2/c1-19(10-9-17-26)24(27)29-25(28)20(2)23(18-22-13-7-4-8-14-22)16-15-21-11-5-3-6-12-21;1-3(2)4(5)6/h3-8,11-16,23,26H,1-2,9-10,17-18H2;1H2,2H3,(H,5,6).
What are the key properties of (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid?
(5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 87975407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).