but-2-enedioic acid;ethane-1,2-diol;styrene

C14H18O6 — CID 157276113

IUPACbut-2-enedioic acid;ethane-1,2-diol;styrene
SMILESC=Cc1ccccc1.O=C(O)C=CC(=O)O.OCCO
InChIInChI=1S/C8H8.C4H4O4.C2H6O2/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;3-1-2-4/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);3-4H,1-2H2
InChIKeyAZCUOXCZKQGYFE-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.01
Rot. Bonds4

About but-2-enedioic acid;ethane-1,2-diol;styrene

but-2-enedioic acid;ethane-1,2-diol;styrene (PubChem CID 157276113) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is but-2-enedioic acid;ethane-1,2-diol;styrene.

Molecular Properties

Compound Namebut-2-enedioic acid;ethane-1,2-diol;styrene
PubChem CID157276113
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namebut-2-enedioic acid;ethane-1,2-diol;styrene
SMILESC=Cc1ccccc1.O=C(O)C=CC(=O)O.OCCO
InChIInChI=1S/C8H8.C4H4O4.C2H6O2/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;3-1-2-4/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);3-4H,1-2H2
InChIKeyAZCUOXCZKQGYFE-UHFFFAOYSA-N
XLogP1.01
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;ethane-1,2-diol;styrene 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

(Z)-but-2-enedioic acid;styrene
CID 67731875
4-hydroxy-5-phenylpenta-2,4-dienoic acid;styrene
CID 158962014
prop-2-enoic acid;styrene
CID 160851252
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
CID 174785895
4-oxohepta-2,5-dienedioic acid;phenol;styrene
CID 160597958
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene
CID 158154064
ethane-1,2-diol;bis(2-methylbut-2-enoic acid);styrene
CID 67895775
4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
2-hydroxyacetaldehyde;styrene
CID 158920160
but-2-enedioic acid;ethenyl acetate;styrene
CID 159833587
styrene;2-sulfonylacetic acid
CID 159570353
(Z)-but-2-enedioic acid;2-hydroxypropyl prop-2-enoate;styrene
CID 159660578

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;ethane-1,2-diol;styrene?
The IUPAC name of but-2-enedioic acid;ethane-1,2-diol;styrene (CID 157276113) is but-2-enedioic acid;ethane-1,2-diol;styrene.
What is the SMILES notation for but-2-enedioic acid;ethane-1,2-diol;styrene?
The canonical SMILES for but-2-enedioic acid;ethane-1,2-diol;styrene is C=Cc1ccccc1.O=C(O)C=CC(=O)O.OCCO.
What is the InChIKey of but-2-enedioic acid;ethane-1,2-diol;styrene?
The InChIKey is AZCUOXCZKQGYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4H4O4.C2H6O2/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;3-1-2-4/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);3-4H,1-2H2.
What are the key properties of but-2-enedioic acid;ethane-1,2-diol;styrene?
but-2-enedioic acid;ethane-1,2-diol;styrene has a molecular weight of 282.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;ethane-1,2-diol;styrene is sourced from PubChem (CID 157276113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).