[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene

C21H36 — CID 144959576

IUPAC[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene
SMILESC/C=C(\C)c1ccccc1.C=C(C)C.CCCCCCC
InChIInChI=1S/C10H12.C7H16.C4H8/c1-3-9(2)10-7-5-4-6-8-10;1-3-5-7-6-4-2;1-4(2)3/h3-8H,1-2H3;3-7H2,1-2H3;1H2,2-3H3/b9-3+;;
InChIKeyGGWDNUNOSVKGCC-GYKBVTDZSA-N
MW288.52 g/mol
LogP7.67
Rot. Bonds5

About [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene

[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene (PubChem CID 144959576) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene.

Molecular Properties

Compound Name[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene
PubChem CID144959576
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene
SMILESC/C=C(\C)c1ccccc1.C=C(C)C.CCCCCCC
InChIInChI=1S/C10H12.C7H16.C4H8/c1-3-9(2)10-7-5-4-6-8-10;1-3-5-7-6-4-2;1-4(2)3/h3-8H,1-2H3;3-7H2,1-2H3;1H2,2-3H3/b9-3+;;
InChIKeyGGWDNUNOSVKGCC-GYKBVTDZSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-en-2-yl]benzene;methane;2-methylprop-1-ene
CID 155717398
[(E)-but-2-en-2-yl]benzene;ethane;propane
CID 144534728
dodecane-1-thiol;prop-1-en-2-ylbenzene
CID 157159837
[(E)-4-hexadecoxybut-2-en-2-yl]benzene
CID 102429308
N-hexyl-3-phenylbut-2-en-1-imine
CID 66742213
hexane;1-phenylethanone
CID 160797049
[(E)-hept-2-en-3-yl]benzene
CID 14568345
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane
CID 145403273
decanal;1-phenylethanone
CID 161488656
N-hexadecyl-1-phenylethanimine
CID 102417154
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene?
The IUPAC name of [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene (CID 144959576) is [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene.
What is the SMILES notation for [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene?
The canonical SMILES for [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene is C/C=C(\C)c1ccccc1.C=C(C)C.CCCCCCC.
What is the InChIKey of [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene?
The InChIKey is GGWDNUNOSVKGCC-GYKBVTDZSA-N. The full InChI is InChI=1S/C10H12.C7H16.C4H8/c1-3-9(2)10-7-5-4-6-8-10;1-3-5-7-6-4-2;1-4(2)3/h3-8H,1-2H3;3-7H2,1-2H3;1H2,2-3H3/b9-3+;;.
What are the key properties of [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene?
[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene has a molecular weight of 288.52 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene is sourced from PubChem (CID 144959576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).