buta-1,3-diene;ethane;1-methyl-4-phenylbenzene

C21H30 — CID 143599647

IUPACbuta-1,3-diene;ethane;1-methyl-4-phenylbenzene
SMILESC=CC=C.CC.CC.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C4H6.2C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-4-2;2*1-2/h2-10H,1H3;3-4H,1-2H2;2*1-2H3
InChIKeyBOKQINDVZXJFAF-UHFFFAOYSA-N
MW282.47 g/mol
LogP7.07
Rot. Bonds2

About buta-1,3-diene;ethane;1-methyl-4-phenylbenzene

buta-1,3-diene;ethane;1-methyl-4-phenylbenzene (PubChem CID 143599647) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is buta-1,3-diene;ethane;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;1-methyl-4-phenylbenzene
PubChem CID143599647
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Namebuta-1,3-diene;ethane;1-methyl-4-phenylbenzene
SMILESC=CC=C.CC.CC.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C4H6.2C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-4-2;2*1-2/h2-10H,1H3;3-4H,1-2H2;2*1-2H3
InChIKeyBOKQINDVZXJFAF-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 57.07
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

ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560
1,1'-biphenyl;ethane;prop-1-ene
CID 156726173
buta-1,3-diene;ethane;prop-1-ene;1,4-xylene
CID 142250426
1,1'-biphenyl;toluene
CID 18366440
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
dimethylphosphane;1-methyl-4-phenylbenzene
CID 143300886
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;1-methyl-4-phenylbenzene?
The IUPAC name of buta-1,3-diene;ethane;1-methyl-4-phenylbenzene (CID 143599647) is buta-1,3-diene;ethane;1-methyl-4-phenylbenzene.
What is the SMILES notation for buta-1,3-diene;ethane;1-methyl-4-phenylbenzene?
The canonical SMILES for buta-1,3-diene;ethane;1-methyl-4-phenylbenzene is C=CC=C.CC.CC.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of buta-1,3-diene;ethane;1-methyl-4-phenylbenzene?
The InChIKey is BOKQINDVZXJFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C4H6.2C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-4-2;2*1-2/h2-10H,1H3;3-4H,1-2H2;2*1-2H3.
What are the key properties of buta-1,3-diene;ethane;1-methyl-4-phenylbenzene?
buta-1,3-diene;ethane;1-methyl-4-phenylbenzene has a molecular weight of 282.47 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;1-methyl-4-phenylbenzene is sourced from PubChem (CID 143599647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).