buta-1,3-diene;but-3-enoic acid;styrene

C16H20O2 — CID 174962905

IUPACbuta-1,3-diene;but-3-enoic acid;styrene
SMILESC=CC=C.C=CCC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C4H6O2.C4H6/c1-2-8-6-4-3-5-7-8;1-2-3-4(5)6;1-3-4-2/h2-7H,1H2;2H,1,3H2,(H,5,6);3-4H,1-2H2
InChIKeyXCKQSMMSCNYFOA-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.34
Rot. Bonds4

About buta-1,3-diene;but-3-enoic acid;styrene

buta-1,3-diene;but-3-enoic acid;styrene (PubChem CID 174962905) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is buta-1,3-diene;but-3-enoic acid;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;but-3-enoic acid;styrene
PubChem CID174962905
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namebuta-1,3-diene;but-3-enoic acid;styrene
SMILESC=CC=C.C=CCC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C4H6O2.C4H6/c1-2-8-6-4-3-5-7-8;1-2-3-4(5)6;1-3-4-2/h2-7H,1H2;2H,1,3H2,(H,5,6);3-4H,1-2H2
InChIKeyXCKQSMMSCNYFOA-UHFFFAOYSA-N
XLogP4.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enoic acid;styrene
CID 160851252
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene
CID 157412222
2-chloroprop-2-enoic acid;styrene
CID 87853841
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene
CID 158154064
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
2-hydroxyprop-2-enoic acid;styrene
CID 67611169
CID 173404758
CID 173404758
(Z)-but-2-enedioic acid;styrene
CID 67731875
buta-1,3-diene;fluoromethane;styrene
CID 174915183
2-methylidenebutanedioic acid;styrene
CID 22647756
hydroxylamine;styrene
CID 18314782

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;but-3-enoic acid;styrene?
The IUPAC name of buta-1,3-diene;but-3-enoic acid;styrene (CID 174962905) is buta-1,3-diene;but-3-enoic acid;styrene.
What is the SMILES notation for buta-1,3-diene;but-3-enoic acid;styrene?
The canonical SMILES for buta-1,3-diene;but-3-enoic acid;styrene is C=CC=C.C=CCC(=O)O.C=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;but-3-enoic acid;styrene?
The InChIKey is XCKQSMMSCNYFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4H6O2.C4H6/c1-2-8-6-4-3-5-7-8;1-2-3-4(5)6;1-3-4-2/h2-7H,1H2;2H,1,3H2,(H,5,6);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;but-3-enoic acid;styrene?
buta-1,3-diene;but-3-enoic acid;styrene has a molecular weight of 244.33 g/mol, XLogP of 4.34, 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;but-3-enoic acid;styrene is sourced from PubChem (CID 174962905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).