1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene

C16H22 — CID 91015366

IUPAC1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene
SMILESC=CC(CC)c1c(C)cccc1C=CCC
InChIInChI=1S/C16H22/c1-5-8-11-15-12-9-10-13(4)16(15)14(6-2)7-3/h6,8-12,14H,2,5,7H2,1,3-4H3
InChIKeyYPHJPYXXPHJOGR-UHFFFAOYSA-N
MW214.35 g/mol
LogP5.10
Rot. Bonds5

About 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene

1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene (PubChem CID 91015366) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene.

Molecular Properties

Compound Name1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene
PubChem CID91015366
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene
SMILESC=CC(CC)c1c(C)cccc1C=CCC
InChIInChI=1S/C16H22/c1-5-8-11-15-12-9-10-13(4)16(15)14(6-2)7-3/h6,8-12,14H,2,5,7H2,1,3-4H3
InChIKeyYPHJPYXXPHJOGR-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.35
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene?
The IUPAC name of 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene (CID 91015366) is 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene.
What is the SMILES notation for 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene?
The canonical SMILES for 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene is C=CC(CC)c1c(C)cccc1C=CCC.
What is the InChIKey of 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene?
The InChIKey is YPHJPYXXPHJOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-5-8-11-15-12-9-10-13(4)16(15)14(6-2)7-3/h6,8-12,14H,2,5,7H2,1,3-4H3.
What are the key properties of 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene?
1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene has a molecular weight of 214.35 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enyl-3-methyl-2-pent-1-en-3-ylbenzene is sourced from PubChem (CID 91015366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).