(Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate

C22H24O7 — CID 87608070

IUPAC(Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate
SMILESC=C(CC)C(=O)OC(=O)C(=CC=Cc1ccccc1)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20O3.C4H4O4/c1-4-14(3)17(19)21-18(20)16(5-2)13-9-12-15-10-7-6-8-11-15;5-3(6)1-2-4(7)8/h6-13H,3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBACQFSVWYPJBKR-BTJKTKAUSA-N
MW400.43 g/mol
LogP3.78
Rot. Bonds8

About (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate

(Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate (PubChem CID 87608070) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate
PubChem CID87608070
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate
SMILESC=C(CC)C(=O)OC(=O)C(=CC=Cc1ccccc1)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20O3.C4H4O4/c1-4-14(3)17(19)21-18(20)16(5-2)13-9-12-15-10-7-6-8-11-15;5-3(6)1-2-4(7)8/h6-13H,3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBACQFSVWYPJBKR-BTJKTKAUSA-N
XLogP3.78
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.78
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate
CID 173322908
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
ethanol;3-phenylprop-2-enoic acid
CID 158830805
methyl (2E,4E)-2-(acetyloxymethyl)-5-phenylpenta-2,4-dienoate
CID 11402712
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-5-phenylpenta-2,4-dienoate
CID 174480451
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid
CID 122506202
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate?
The IUPAC name of (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate (CID 87608070) is (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate?
The canonical SMILES for (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate is C=C(CC)C(=O)OC(=O)C(=CC=Cc1ccccc1)CC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate?
The InChIKey is BACQFSVWYPJBKR-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H20O3.C4H4O4/c1-4-14(3)17(19)21-18(20)16(5-2)13-9-12-15-10-7-6-8-11-15;5-3(6)1-2-4(7)8/h6-13H,3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate?
(Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate has a molecular weight of 400.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 87608070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).