2-chlorobuta-1,3-diene;styrene

C20H21Cl — CID 146314687

IUPAC2-chlorobuta-1,3-diene;styrene
SMILESC=CC(=C)Cl.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/2C8H8.C4H5Cl/c2*1-2-8-6-4-3-5-7-8;1-3-4(2)5/h2*2-7H,1H2;3H,1-2H2
InChIKeyYIHPYABTOROGAW-UHFFFAOYSA-N
MW296.84 g/mol
LogP6.58
Rot. Bonds3

About 2-chlorobuta-1,3-diene;styrene

2-chlorobuta-1,3-diene;styrene (PubChem CID 146314687) has the molecular formula C20H21Cl and a molecular weight of 296.84 g/mol. Its IUPAC name is 2-chlorobuta-1,3-diene;styrene.

Molecular Properties

Compound Name2-chlorobuta-1,3-diene;styrene
PubChem CID146314687
Molecular FormulaC20H21Cl
Molecular Weight296.84 g/mol
Exact Mass296.13
IUPAC Name2-chlorobuta-1,3-diene;styrene
SMILESC=CC(=C)Cl.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/2C8H8.C4H5Cl/c2*1-2-8-6-4-3-5-7-8;1-3-4(2)5/h2*2-7H,1H2;3H,1-2H2
InChIKeyYIHPYABTOROGAW-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.84
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobuta-1,3-diene;styrene?
The IUPAC name of 2-chlorobuta-1,3-diene;styrene (CID 146314687) is 2-chlorobuta-1,3-diene;styrene.
What is the SMILES notation for 2-chlorobuta-1,3-diene;styrene?
The canonical SMILES for 2-chlorobuta-1,3-diene;styrene is C=CC(=C)Cl.C=Cc1ccccc1.C=Cc1ccccc1.
What is the InChIKey of 2-chlorobuta-1,3-diene;styrene?
The InChIKey is YIHPYABTOROGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8.C4H5Cl/c2*1-2-8-6-4-3-5-7-8;1-3-4(2)5/h2*2-7H,1H2;3H,1-2H2.
What are the key properties of 2-chlorobuta-1,3-diene;styrene?
2-chlorobuta-1,3-diene;styrene has a molecular weight of 296.84 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobuta-1,3-diene;styrene is sourced from PubChem (CID 146314687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).