ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene

C21H30O8 — CID 174785895

IUPACethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=CC(=O)O.C=Cc1ccccc1.OCCO
InChIInChI=1S/C8H8.2C4H6O2.C3H4O2.C2H6O2/c1-2-8-6-4-3-5-7-8;2*1-3(2)4(5)6;1-2-3(4)5;3-1-2-4/h2-7H,1H2;2*1H2,2H3,(H,5,6);2H,1H2,(H,4,5);3-4H,1-2H2
InChIKeyIRBQRMRBNQFKCH-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.85
Rot. Bonds5

About ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene

ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene (PubChem CID 174785895) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene.

Molecular Properties

Compound Nameethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
PubChem CID174785895
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Nameethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=CC(=O)O.C=Cc1ccccc1.OCCO
InChIInChI=1S/C8H8.2C4H6O2.C3H4O2.C2H6O2/c1-2-8-6-4-3-5-7-8;2*1-3(2)4(5)6;1-2-3(4)5;3-1-2-4/h2-7H,1H2;2*1H2,2H3,(H,5,6);2H,1H2,(H,4,5);3-4H,1-2H2
InChIKeyIRBQRMRBNQFKCH-UHFFFAOYSA-N
XLogP2.85
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174478215
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bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
prop-2-enoic acid;styrene
CID 160851252
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CID 67895775
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but-2-enedioic acid;ethane-1,2-diol;styrene
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CID 56843857
anthracene;2-methylprop-2-enoic acid;styrene
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2-methylprop-2-enoic acid;styrene;2,3,3-trifluoroprop-2-enoic acid
CID 158351628
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene?
The IUPAC name of ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene (CID 174785895) is ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene.
What is the SMILES notation for ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene?
The canonical SMILES for ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene is C=C(C)C(=O)O.C=C(C)C(=O)O.C=CC(=O)O.C=Cc1ccccc1.OCCO.
What is the InChIKey of ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene?
The InChIKey is IRBQRMRBNQFKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.2C4H6O2.C3H4O2.C2H6O2/c1-2-8-6-4-3-5-7-8;2*1-3(2)4(5)6;1-2-3(4)5;3-1-2-4/h2-7H,1H2;2*1H2,2H3,(H,5,6);2H,1H2,(H,4,5);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene?
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene has a molecular weight of 410.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene is sourced from PubChem (CID 174785895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).