but-2-enedioic acid;ethenyl acetate;styrene

C16H18O6 — CID 159833587

IUPACbut-2-enedioic acid;ethenyl acetate;styrene
SMILESC=COC(C)=O.C=Cc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C8H8.C4H4O4.C4H6O2/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;1-3-6-4(2)5/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);3H,1H2,2H3
InChIKeyNNTMCTOVPJHVMT-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.73
Rot. Bonds4

About but-2-enedioic acid;ethenyl acetate;styrene

but-2-enedioic acid;ethenyl acetate;styrene (PubChem CID 159833587) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is but-2-enedioic acid;ethenyl acetate;styrene.

Molecular Properties

Compound Namebut-2-enedioic acid;ethenyl acetate;styrene
PubChem CID159833587
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namebut-2-enedioic acid;ethenyl acetate;styrene
SMILESC=COC(C)=O.C=Cc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C8H8.C4H4O4.C4H6O2/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;1-3-6-4(2)5/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);3H,1H2,2H3
InChIKeyNNTMCTOVPJHVMT-UHFFFAOYSA-N
XLogP2.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;ethenyl acetate;styrene?
The IUPAC name of but-2-enedioic acid;ethenyl acetate;styrene (CID 159833587) is but-2-enedioic acid;ethenyl acetate;styrene.
What is the SMILES notation for but-2-enedioic acid;ethenyl acetate;styrene?
The canonical SMILES for but-2-enedioic acid;ethenyl acetate;styrene is C=COC(C)=O.C=Cc1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;ethenyl acetate;styrene?
The InChIKey is NNTMCTOVPJHVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4H4O4.C4H6O2/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;1-3-6-4(2)5/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);3H,1H2,2H3.
What are the key properties of but-2-enedioic acid;ethenyl acetate;styrene?
but-2-enedioic acid;ethenyl acetate;styrene has a molecular weight of 306.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;ethenyl acetate;styrene is sourced from PubChem (CID 159833587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).