buta-1,3-diene;2-phenylethenol;styrene

C20H22O — CID 174738694

IUPACbuta-1,3-diene;2-phenylethenol;styrene
SMILESC=CC=C.C=Cc1ccccc1.OC=Cc1ccccc1
InChIInChI=1S/C8H8O.C8H8.C4H6/c9-7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-3-4-2/h1-7,9H;2-7H,1H2;3-4H,1-2H2
InChIKeySPCWBDUXOWZJIB-UHFFFAOYSA-N
MW278.40 g/mol
LogP5.90
Rot. Bonds3

About buta-1,3-diene;2-phenylethenol;styrene

buta-1,3-diene;2-phenylethenol;styrene (PubChem CID 174738694) has the molecular formula C20H22O and a molecular weight of 278.40 g/mol. Its IUPAC name is buta-1,3-diene;2-phenylethenol;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;2-phenylethenol;styrene
PubChem CID174738694
Molecular FormulaC20H22O
Molecular Weight278.40 g/mol
Exact Mass278.17
IUPAC Namebuta-1,3-diene;2-phenylethenol;styrene
SMILESC=CC=C.C=Cc1ccccc1.OC=Cc1ccccc1
InChIInChI=1S/C8H8O.C8H8.C4H6/c9-7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-3-4-2/h1-7,9H;2-7H,1H2;3-4H,1-2H2
InChIKeySPCWBDUXOWZJIB-UHFFFAOYSA-N
XLogP5.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethenol;styrene
CID 66670047
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene
CID 158154064
2-ethenylphenol;2-phenylethenol
CID 67103085
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
buta-1,3-diene;fluoromethane;styrene
CID 174915183
hydroxylamine;styrene
CID 18314782
styrene;tetrahydrofluoride
CID 68985344
benzene;ethene;styrene
CID 159006852
CID 57450570
CID 57450570
cadmium;styrene
CID 158944156
bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
dipotassium;hydride;styrene
CID 173457449

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-phenylethenol;styrene?
The IUPAC name of buta-1,3-diene;2-phenylethenol;styrene (CID 174738694) is buta-1,3-diene;2-phenylethenol;styrene.
What is the SMILES notation for buta-1,3-diene;2-phenylethenol;styrene?
The canonical SMILES for buta-1,3-diene;2-phenylethenol;styrene is C=CC=C.C=Cc1ccccc1.OC=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;2-phenylethenol;styrene?
The InChIKey is SPCWBDUXOWZJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C8H8.C4H6/c9-7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-3-4-2/h1-7,9H;2-7H,1H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-phenylethenol;styrene?
buta-1,3-diene;2-phenylethenol;styrene has a molecular weight of 278.40 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-phenylethenol;styrene is sourced from PubChem (CID 174738694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).