6-hydroxyundec-4-ynyl benzoate

C18H24O3 — CID 11022548

IUPAC6-hydroxyundec-4-ynyl benzoate
SMILESCCCCCC(O)C#CCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H24O3/c1-2-3-6-13-17(19)14-9-5-10-15-21-18(20)16-11-7-4-8-12-16/h4,7-8,11-12,17,19H,2-3,5-6,10,13,15H2,1H3
InChIKeyDVOICDGEIILZSE-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.57
Rot. Bonds8

About 6-hydroxyundec-4-ynyl benzoate

6-hydroxyundec-4-ynyl benzoate (PubChem CID 11022548) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-hydroxyundec-4-ynyl benzoate.

Molecular Properties

Compound Name6-hydroxyundec-4-ynyl benzoate
PubChem CID11022548
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name6-hydroxyundec-4-ynyl benzoate
SMILESCCCCCC(O)C#CCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H24O3/c1-2-3-6-13-17(19)14-9-5-10-15-21-18(20)16-11-7-4-8-12-16/h4,7-8,11-12,17,19H,2-3,5-6,10,13,15H2,1H3
InChIKeyDVOICDGEIILZSE-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-methylhept-4-ynyl benzoate
CID 123596224
5-methyldecyl benzoate
CID 100952637
3-hexylundecyl benzoate
CID 134363944
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
(111C)butyl benzoate
CID 11994383
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyundec-4-ynyl benzoate?
The IUPAC name of 6-hydroxyundec-4-ynyl benzoate (CID 11022548) is 6-hydroxyundec-4-ynyl benzoate.
What is the SMILES notation for 6-hydroxyundec-4-ynyl benzoate?
The canonical SMILES for 6-hydroxyundec-4-ynyl benzoate is CCCCCC(O)C#CCCCOC(=O)c1ccccc1.
What is the InChIKey of 6-hydroxyundec-4-ynyl benzoate?
The InChIKey is DVOICDGEIILZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-3-6-13-17(19)14-9-5-10-15-21-18(20)16-11-7-4-8-12-16/h4,7-8,11-12,17,19H,2-3,5-6,10,13,15H2,1H3.
What are the key properties of 6-hydroxyundec-4-ynyl benzoate?
6-hydroxyundec-4-ynyl benzoate has a molecular weight of 288.39 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyundec-4-ynyl benzoate is sourced from PubChem (CID 11022548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).