[(E)-undec-6-en-4-ynyl] benzoate

C18H22O2 — CID 11103654

IUPAC[(E)-undec-6-en-4-ynyl] benzoate
SMILESCCCC/C=C/C#CCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19)17-14-11-10-12-15-17/h5-6,10-12,14-15H,2-4,9,13,16H2,1H3/b6-5+
InChIKeyVDDKHKPPWFOEHF-AATRIKPKSA-N
MW270.37 g/mol
LogP4.37
Rot. Bonds7

About [(E)-undec-6-en-4-ynyl] benzoate

[(E)-undec-6-en-4-ynyl] benzoate (PubChem CID 11103654) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is [(E)-undec-6-en-4-ynyl] benzoate.

Molecular Properties

Compound Name[(E)-undec-6-en-4-ynyl] benzoate
PubChem CID11103654
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name[(E)-undec-6-en-4-ynyl] benzoate
SMILESCCCC/C=C/C#CCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19)17-14-11-10-12-15-17/h5-6,10-12,14-15H,2-4,9,13,16H2,1H3/b6-5+
InChIKeyVDDKHKPPWFOEHF-AATRIKPKSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
6-hydroxyundec-4-ynyl benzoate
CID 11022548
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
CID 162308343
CID 162308343
6-methylhept-4-ynyl benzoate
CID 123596224
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of [(E)-undec-6-en-4-ynyl] benzoate?
The IUPAC name of [(E)-undec-6-en-4-ynyl] benzoate (CID 11103654) is [(E)-undec-6-en-4-ynyl] benzoate.
What is the SMILES notation for [(E)-undec-6-en-4-ynyl] benzoate?
The canonical SMILES for [(E)-undec-6-en-4-ynyl] benzoate is CCCC/C=C/C#CCCCOC(=O)c1ccccc1.
What is the InChIKey of [(E)-undec-6-en-4-ynyl] benzoate?
The InChIKey is VDDKHKPPWFOEHF-AATRIKPKSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19)17-14-11-10-12-15-17/h5-6,10-12,14-15H,2-4,9,13,16H2,1H3/b6-5+.
What are the key properties of [(E)-undec-6-en-4-ynyl] benzoate?
[(E)-undec-6-en-4-ynyl] benzoate has a molecular weight of 270.37 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-6-en-4-ynyl] benzoate is sourced from PubChem (CID 11103654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).