buta-1,3-diene;3-phenylprop-2-enoic acid;styrene

C21H22O2 — CID 158154064

IUPACbuta-1,3-diene;3-phenylprop-2-enoic acid;styrene
SMILESC=CC=C.C=Cc1ccccc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C8H8.C4H6/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-3-4-2/h1-7H,(H,10,11);2-7H,1H2;3-4H,1-2H2
InChIKeyFVLUXDXGLZCURK-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.47
Rot. Bonds4

About buta-1,3-diene;3-phenylprop-2-enoic acid;styrene

buta-1,3-diene;3-phenylprop-2-enoic acid;styrene (PubChem CID 158154064) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is buta-1,3-diene;3-phenylprop-2-enoic acid;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;3-phenylprop-2-enoic acid;styrene
PubChem CID158154064
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Namebuta-1,3-diene;3-phenylprop-2-enoic acid;styrene
SMILESC=CC=C.C=Cc1ccccc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C8H8.C4H6/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-3-4-2/h1-7H,(H,10,11);2-7H,1H2;3-4H,1-2H2
InChIKeyFVLUXDXGLZCURK-UHFFFAOYSA-N
XLogP5.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.47
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

(Z)-but-2-enedioic acid;styrene
CID 67731875
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
prop-2-enoic acid;styrene
CID 160851252
4-hydroxy-5-phenylpenta-2,4-dienoic acid;styrene
CID 158962014
but-2-enedioic acid;ethane-1,2-diol;styrene
CID 157276113
buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene
CID 157412222

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;3-phenylprop-2-enoic acid;styrene?
The IUPAC name of buta-1,3-diene;3-phenylprop-2-enoic acid;styrene (CID 158154064) is buta-1,3-diene;3-phenylprop-2-enoic acid;styrene.
What is the SMILES notation for buta-1,3-diene;3-phenylprop-2-enoic acid;styrene?
The canonical SMILES for buta-1,3-diene;3-phenylprop-2-enoic acid;styrene is C=CC=C.C=Cc1ccccc1.O=C(O)C=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;3-phenylprop-2-enoic acid;styrene?
The InChIKey is FVLUXDXGLZCURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C8H8.C4H6/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-3-4-2/h1-7H,(H,10,11);2-7H,1H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;3-phenylprop-2-enoic acid;styrene?
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene has a molecular weight of 306.41 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;3-phenylprop-2-enoic acid;styrene is sourced from PubChem (CID 158154064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).