but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene

C23H44 — CID 144521975

IUPACbut-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene
SMILESC=CCC.C=CCCCC.CC.CC.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C6H12.C4H8.2C2H6/c1-7-4-5-8(2)9(3)6-7;1-3-5-6-4-2;1-3-4-2;2*1-2/h4-6H,1-3H3;3H,1,4-6H2,2H3;3H,1,4H2,2H3;2*1-2H3
InChIKeyNBMOXVBFQUNMKH-UHFFFAOYSA-N
MW320.61 g/mol
LogP8.61
Rot. Bonds4

About but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene

but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene (PubChem CID 144521975) has the molecular formula C23H44 and a molecular weight of 320.61 g/mol. Its IUPAC name is but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene.

Molecular Properties

Compound Namebut-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene
PubChem CID144521975
Molecular FormulaC23H44
Molecular Weight320.61 g/mol
Exact Mass320.34
IUPAC Namebut-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene
SMILESC=CCC.C=CCCCC.CC.CC.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C6H12.C4H8.2C2H6/c1-7-4-5-8(2)9(3)6-7;1-3-5-6-4-2;1-3-4-2;2*1-2/h4-6H,1-3H3;3H,1,4-6H2,2H3;3H,1,4H2,2H3;2*1-2H3
InChIKeyNBMOXVBFQUNMKH-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.61
LogP ≤ 58.61
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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Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene?
The IUPAC name of but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene (CID 144521975) is but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene.
What is the SMILES notation for but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene?
The canonical SMILES for but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene is C=CCC.C=CCCCC.CC.CC.Cc1ccc(C)c(C)c1.
What is the InChIKey of but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene?
The InChIKey is NBMOXVBFQUNMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C6H12.C4H8.2C2H6/c1-7-4-5-8(2)9(3)6-7;1-3-5-6-4-2;1-3-4-2;2*1-2/h4-6H,1-3H3;3H,1,4-6H2,2H3;3H,1,4H2,2H3;2*1-2H3.
What are the key properties of but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene?
but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene has a molecular weight of 320.61 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene is sourced from PubChem (CID 144521975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).