bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene

C20H26O2 — CID 173015900

IUPACbis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
SMILESC=C(C)C(=O)O.C=CC=C.C=CC=C.C=Cc1ccccc1
InChIInChI=1S/C8H8.C4H6O2.2C4H6/c1-2-8-6-4-3-5-7-8;1-3(2)4(5)6;2*1-3-4-2/h2-7H,1H2;1H2,2H3,(H,5,6);2*3-4H,1-2H2
InChIKeyKGJXVLPCNHFUAZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.69
Rot. Bonds4

About bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene

bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene (PubChem CID 173015900) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene.

Molecular Properties

Compound Namebis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
PubChem CID173015900
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Namebis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
SMILESC=C(C)C(=O)O.C=CC=C.C=CC=C.C=Cc1ccccc1
InChIInChI=1S/C8H8.C4H6O2.2C4H6/c1-2-8-6-4-3-5-7-8;1-3(2)4(5)6;2*1-3-4-2/h2-7H,1H2;1H2,2H3,(H,5,6);2*3-4H,1-2H2
InChIKeyKGJXVLPCNHFUAZ-UHFFFAOYSA-N
XLogP5.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-hydroxyprop-2-enoic acid;styrene
CID 67611169
sodium;2-methylprop-2-enoate;styrene
CID 67136540
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
2-chloroprop-2-enoic acid;styrene
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Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene?
The IUPAC name of bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene (CID 173015900) is bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene.
What is the SMILES notation for bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene?
The canonical SMILES for bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene is C=C(C)C(=O)O.C=CC=C.C=CC=C.C=Cc1ccccc1.
What is the InChIKey of bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene?
The InChIKey is KGJXVLPCNHFUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4H6O2.2C4H6/c1-2-8-6-4-3-5-7-8;1-3(2)4(5)6;2*1-3-4-2/h2-7H,1H2;1H2,2H3,(H,5,6);2*3-4H,1-2H2.
What are the key properties of bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene?
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene has a molecular weight of 298.43 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene is sourced from PubChem (CID 173015900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).