(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene

C17H20O6 — CID 70445514

IUPAC(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=Cc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H8.C5H8O2.C4H4O4/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;5-3(6)1-2-4(7)8/h2-7H,1H2;1H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyCQRIXJWODRZWIO-KSBRXOFISA-N
MW320.34 g/mol
LogP2.78
Rot. Bonds4

About (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene

(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene (PubChem CID 70445514) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
PubChem CID70445514
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=Cc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H8.C5H8O2.C4H4O4/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;5-3(6)1-2-4(7)8/h2-7H,1H2;1H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyCQRIXJWODRZWIO-KSBRXOFISA-N
XLogP2.78
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-but-2-enedioic acid;styrene
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1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
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bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene
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ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
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methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
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phenyl 2-methylprop-2-enoate;styrene
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but-2-enedioic acid;ethenyl acetate;styrene
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(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene?
The IUPAC name of (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene (CID 70445514) is (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OC.C=Cc1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene?
The InChIKey is CQRIXJWODRZWIO-KSBRXOFISA-N. The full InChI is InChI=1S/C8H8.C5H8O2.C4H4O4/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;5-3(6)1-2-4(7)8/h2-7H,1H2;1H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene?
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene has a molecular weight of 320.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 70445514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).