deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate

C24H12O2 — CID 90306401

IUPACdeca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate
SMILESC#CC#CC#CC#CC#COC(=O)c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C24H12O2/c1-3-4-5-6-7-8-9-12-19-26-24(25)22-17-15-21(16-18-22)23-14-11-10-13-20(23)2/h1,10-11,13-18H,2H3
InChIKeySHCQBICLQFOGJG-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.42
Rot. Bonds2

About deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate

deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate (PubChem CID 90306401) has the molecular formula C24H12O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namedeca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate
PubChem CID90306401
Molecular FormulaC24H12O2
Molecular Weight332.36 g/mol
Exact Mass332.08
IUPAC Namedeca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate
SMILESC#CC#CC#CC#CC#COC(=O)c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C24H12O2/c1-3-4-5-6-7-8-9-12-19-26-24(25)22-17-15-21(16-18-22)23-14-11-10-13-20(23)2/h1,10-11,13-18H,2H3
InChIKeySHCQBICLQFOGJG-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate?
The IUPAC name of deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate (CID 90306401) is deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate.
What is the SMILES notation for deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate?
The canonical SMILES for deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate is C#CC#CC#CC#CC#COC(=O)c1ccc(-c2ccccc2C)cc1.
What is the InChIKey of deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate?
The InChIKey is SHCQBICLQFOGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O2/c1-3-4-5-6-7-8-9-12-19-26-24(25)22-17-15-21(16-18-22)23-14-11-10-13-20(23)2/h1,10-11,13-18H,2H3.
What are the key properties of deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate?
deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate has a molecular weight of 332.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate is sourced from PubChem (CID 90306401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).