bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)

C30H40 — CID 157132048

IUPACbis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)
SMILESC#CCc1cccc(CC)c1.C#CCc1cccc(CC)c1.C=C(C)C.C=C(C)C
InChIInChI=1S/2C11H12.2C4H8/c2*1-3-6-11-8-5-7-10(4-2)9-11;2*1-4(2)3/h2*1,5,7-9H,4,6H2,2H3;2*1H2,2-3H3
InChIKeyAJEMEOILSZAPMS-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.01
Rot. Bonds4

About bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)

bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene) (PubChem CID 157132048) has the molecular formula C30H40 and a molecular weight of 400.65 g/mol. Its IUPAC name is bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene).

Molecular Properties

Compound Namebis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)
PubChem CID157132048
Molecular FormulaC30H40
Molecular Weight400.65 g/mol
Exact Mass400.31
IUPAC Namebis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)
SMILESC#CCc1cccc(CC)c1.C#CCc1cccc(CC)c1.C=C(C)C.C=C(C)C
InChIInChI=1S/2C11H12.2C4H8/c2*1-3-6-11-8-5-7-10(4-2)9-11;2*1-4(2)3/h2*1,5,7-9H,4,6H2,2H3;2*1H2,2-3H3
InChIKeyAJEMEOILSZAPMS-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3-prop-2-ynylphenyl)methanol
CID 18624825
1-(3-prop-2-ynylphenyl)ethanone
CID 45086131
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
1,3-diethylbenzene;2,4,4-trimethylpent-1-ene
CID 170590525
(E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one
CID 59027012
CID 142234695
CID 142234695
1-(3-ethylphenyl)-3-methylbut-3-en-2-amine
CID 170419567
3-ethyl-N-prop-1-en-2-ylaniline
CID 143032511
N-hydroxyacetamide;N-hydroxy-3-prop-2-ynylbenzamide
CID 142235742
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
3-prop-2-ynylbenzaldehyde
CID 55262963
ethenone;(3-ethylphenyl)methanamine
CID 177135732

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)?
The IUPAC name of bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene) (CID 157132048) is bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene).
What is the SMILES notation for bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)?
The canonical SMILES for bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene) is C#CCc1cccc(CC)c1.C#CCc1cccc(CC)c1.C=C(C)C.C=C(C)C.
What is the InChIKey of bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)?
The InChIKey is AJEMEOILSZAPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12.2C4H8/c2*1-3-6-11-8-5-7-10(4-2)9-11;2*1-4(2)3/h2*1,5,7-9H,4,6H2,2H3;2*1H2,2-3H3.
What are the key properties of bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)?
bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene) has a molecular weight of 400.65 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene) is sourced from PubChem (CID 157132048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).