2-methylbuta-1,3-diene;styrene;hydrate

C13H18O — CID 87249473

IUPAC2-methylbuta-1,3-diene;styrene;hydrate
SMILESC=CC(=C)C.C=Cc1ccccc1.O
InChIInChI=1S/C8H8.C5H8.H2O/c1-2-8-6-4-3-5-7-8;1-4-5(2)3;/h2-7H,1H2;4H,1-2H2,3H3;1H2
InChIKeyOJWTWYWZVBHAET-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.25
Rot. Bonds2

About 2-methylbuta-1,3-diene;styrene;hydrate

2-methylbuta-1,3-diene;styrene;hydrate (PubChem CID 87249473) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;styrene;hydrate.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;styrene;hydrate
PubChem CID87249473
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-methylbuta-1,3-diene;styrene;hydrate
SMILESC=CC(=C)C.C=Cc1ccccc1.O
InChIInChI=1S/C8H8.C5H8.H2O/c1-2-8-6-4-3-5-7-8;1-4-5(2)3;/h2-7H,1H2;4H,1-2H2,3H3;1H2
InChIKeyOJWTWYWZVBHAET-UHFFFAOYSA-N
XLogP3.25
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.25
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

bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
butane;2-methylbuta-1,3-diene;styrene
CID 161435264
2-methylbuta-1,3-diene;oxirane;styrene
CID 175188083
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene
CID 174829799
bis(prop-1-en-2-ylbenzene);styrene
CID 157311042
benzene;ethane;styrene
CID 21219610
2-chlorobuta-1,3-diene;styrene
CID 146314687
bis(2-methylbuta-1,3-dienylbenzene);styrene
CID 173409204
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
1,2-bis(ethenyl)benzene;2-methylprop-2-enal;styrene
CID 161166540
chloromethane;styrene
CID 122701035

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;styrene;hydrate?
The IUPAC name of 2-methylbuta-1,3-diene;styrene;hydrate (CID 87249473) is 2-methylbuta-1,3-diene;styrene;hydrate.
What is the SMILES notation for 2-methylbuta-1,3-diene;styrene;hydrate?
The canonical SMILES for 2-methylbuta-1,3-diene;styrene;hydrate is C=CC(=C)C.C=Cc1ccccc1.O.
What is the InChIKey of 2-methylbuta-1,3-diene;styrene;hydrate?
The InChIKey is OJWTWYWZVBHAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C5H8.H2O/c1-2-8-6-4-3-5-7-8;1-4-5(2)3;/h2-7H,1H2;4H,1-2H2,3H3;1H2.
What are the key properties of 2-methylbuta-1,3-diene;styrene;hydrate?
2-methylbuta-1,3-diene;styrene;hydrate has a molecular weight of 190.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;styrene;hydrate is sourced from PubChem (CID 87249473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).