[(E)-pent-2-en-4-ynyl] 4-butylbenzoate

C16H18O2 — CID 5353045

IUPAC[(E)-pent-2-en-4-ynyl] 4-butylbenzoate
SMILESC#C/C=C/COC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C16H18O2/c1-3-5-7-13-18-16(17)15-11-9-14(10-12-15)8-6-4-2/h1,5,7,9-12H,4,6,8,13H2,2H3/b7-5+
InChIKeyJKKNXQJVFQVSHN-FNORWQNLSA-N
MW242.32 g/mol
LogP3.38
Rot. Bonds6

About [(E)-pent-2-en-4-ynyl] 4-butylbenzoate

[(E)-pent-2-en-4-ynyl] 4-butylbenzoate (PubChem CID 5353045) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is [(E)-pent-2-en-4-ynyl] 4-butylbenzoate.

Molecular Properties

Compound Name[(E)-pent-2-en-4-ynyl] 4-butylbenzoate
PubChem CID5353045
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name[(E)-pent-2-en-4-ynyl] 4-butylbenzoate
SMILESC#C/C=C/COC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C16H18O2/c1-3-5-7-13-18-16(17)15-11-9-14(10-12-15)8-6-4-2/h1,5,7,9-12H,4,6,8,13H2,2H3/b7-5+
InChIKeyJKKNXQJVFQVSHN-FNORWQNLSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

amino 4-butylbenzoate
CID 68976158
heptyl 4-butylbenzoate
CID 530533
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663
ethyl 4-octylbenzoate
CID 19591720
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
2-methylpentyl 4-butylbenzoate
CID 91723771

Frequently Asked Questions

What is the IUPAC name of [(E)-pent-2-en-4-ynyl] 4-butylbenzoate?
The IUPAC name of [(E)-pent-2-en-4-ynyl] 4-butylbenzoate (CID 5353045) is [(E)-pent-2-en-4-ynyl] 4-butylbenzoate.
What is the SMILES notation for [(E)-pent-2-en-4-ynyl] 4-butylbenzoate?
The canonical SMILES for [(E)-pent-2-en-4-ynyl] 4-butylbenzoate is C#C/C=C/COC(=O)c1ccc(CCCC)cc1.
What is the InChIKey of [(E)-pent-2-en-4-ynyl] 4-butylbenzoate?
The InChIKey is JKKNXQJVFQVSHN-FNORWQNLSA-N. The full InChI is InChI=1S/C16H18O2/c1-3-5-7-13-18-16(17)15-11-9-14(10-12-15)8-6-4-2/h1,5,7,9-12H,4,6,8,13H2,2H3/b7-5+.
What are the key properties of [(E)-pent-2-en-4-ynyl] 4-butylbenzoate?
[(E)-pent-2-en-4-ynyl] 4-butylbenzoate has a molecular weight of 242.32 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-2-en-4-ynyl] 4-butylbenzoate is sourced from PubChem (CID 5353045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).