buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene

C19H27NO2 — CID 175084510

IUPACbuta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene
SMILESC=CC#N.C=CC=C.C=Cc1ccccc1.OCCCCO
InChIInChI=1S/C8H8.C4H10O2.C4H6.C3H3N/c1-2-8-6-4-3-5-7-8;5-3-1-2-4-6;1-3-4-2;1-2-3-4/h2-7H,1H2;5-6H,1-4H2;3-4H,1-2H2;2H,1H2
InChIKeyZWRKOEIHJKKOQV-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.14
Rot. Bonds5

About buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene

buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene (PubChem CID 175084510) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene
PubChem CID175084510
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Namebuta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene
SMILESC=CC#N.C=CC=C.C=Cc1ccccc1.OCCCCO
InChIInChI=1S/C8H8.C4H10O2.C4H6.C3H3N/c1-2-8-6-4-3-5-7-8;5-3-1-2-4-6;1-3-4-2;1-2-3-4/h2-7H,1H2;5-6H,1-4H2;3-4H,1-2H2;2H,1H2
InChIKeyZWRKOEIHJKKOQV-UHFFFAOYSA-N
XLogP4.14
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175257886
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CID 174190205
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CID 159487182
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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene?
The IUPAC name of buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene (CID 175084510) is buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene.
What is the SMILES notation for buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene?
The canonical SMILES for buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene is C=CC#N.C=CC=C.C=Cc1ccccc1.OCCCCO.
What is the InChIKey of buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene?
The InChIKey is ZWRKOEIHJKKOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4H10O2.C4H6.C3H3N/c1-2-8-6-4-3-5-7-8;5-3-1-2-4-6;1-3-4-2;1-2-3-4/h2-7H,1H2;5-6H,1-4H2;3-4H,1-2H2;2H,1H2.
What are the key properties of buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene?
buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene has a molecular weight of 301.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene is sourced from PubChem (CID 175084510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).