[(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne

C29H36 — CID 157093159

IUPAC[(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne
SMILESC#CCC.C#CCCC.CC/C=C/c1ccccc1.CCC#Cc1ccccc1
InChIInChI=1S/C10H12.C10H10.C5H8.C4H6/c2*1-2-3-7-10-8-5-4-6-9-10;1-3-5-4-2;1-3-4-2/h3-9H,2H2,1H3;4-6,8-9H,2H2,1H3;1H,4-5H2,2H3;1H,4H2,2H3/b7-3+;;;
InChIKeyAEXCAIAVSCSXPJ-XAEFZVGHSA-N
MW384.61 g/mol
LogP8.01
Rot. Bonds3

About [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne

[(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne (PubChem CID 157093159) has the molecular formula C29H36 and a molecular weight of 384.61 g/mol. Its IUPAC name is [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne.

Molecular Properties

Compound Name[(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne
PubChem CID157093159
Molecular FormulaC29H36
Molecular Weight384.61 g/mol
Exact Mass384.28
IUPAC Name[(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne
SMILESC#CCC.C#CCCC.CC/C=C/c1ccccc1.CCC#Cc1ccccc1
InChIInChI=1S/C10H12.C10H10.C5H8.C4H6/c2*1-2-3-7-10-8-5-4-6-9-10;1-3-5-4-2;1-3-4-2/h3-9H,2H2,1H3;4-6,8-9H,2H2,1H3;1H,4-5H2,2H3;1H,4H2,2H3/b7-3+;;;
InChIKeyAEXCAIAVSCSXPJ-XAEFZVGHSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne?
The IUPAC name of [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne (CID 157093159) is [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne.
What is the SMILES notation for [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne?
The canonical SMILES for [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne is C#CCC.C#CCCC.CC/C=C/c1ccccc1.CCC#Cc1ccccc1.
What is the InChIKey of [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne?
The InChIKey is AEXCAIAVSCSXPJ-XAEFZVGHSA-N. The full InChI is InChI=1S/C10H12.C10H10.C5H8.C4H6/c2*1-2-3-7-10-8-5-4-6-9-10;1-3-5-4-2;1-3-4-2/h3-9H,2H2,1H3;4-6,8-9H,2H2,1H3;1H,4-5H2,2H3;1H,4H2,2H3/b7-3+;;;.
What are the key properties of [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne?
[(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne has a molecular weight of 384.61 g/mol, XLogP of 8.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne is sourced from PubChem (CID 157093159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).