pentyl 4-(4-butylphenyl)benzoate

C22H28O2 — CID 70501993

IUPACpentyl 4-(4-butylphenyl)benzoate
SMILESCCCCCOC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C22H28O2/c1-3-5-7-17-24-22(23)21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-2/h9-16H,3-8,17H2,1-2H3
InChIKeyXDVVRACTQIQFGW-UHFFFAOYSA-N
MW324.46 g/mol
LogP6.04
Rot. Bonds9

About pentyl 4-(4-butylphenyl)benzoate

pentyl 4-(4-butylphenyl)benzoate (PubChem CID 70501993) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is pentyl 4-(4-butylphenyl)benzoate.

Molecular Properties

Compound Namepentyl 4-(4-butylphenyl)benzoate
PubChem CID70501993
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Namepentyl 4-(4-butylphenyl)benzoate
SMILESCCCCCOC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C22H28O2/c1-3-5-7-17-24-22(23)21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-2/h9-16H,3-8,17H2,1-2H3
InChIKeyXDVVRACTQIQFGW-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(4-butylphenyl)benzoate?
The IUPAC name of pentyl 4-(4-butylphenyl)benzoate (CID 70501993) is pentyl 4-(4-butylphenyl)benzoate.
What is the SMILES notation for pentyl 4-(4-butylphenyl)benzoate?
The canonical SMILES for pentyl 4-(4-butylphenyl)benzoate is CCCCCOC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1.
What is the InChIKey of pentyl 4-(4-butylphenyl)benzoate?
The InChIKey is XDVVRACTQIQFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-3-5-7-17-24-22(23)21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-2/h9-16H,3-8,17H2,1-2H3.
What are the key properties of pentyl 4-(4-butylphenyl)benzoate?
pentyl 4-(4-butylphenyl)benzoate has a molecular weight of 324.46 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(4-butylphenyl)benzoate is sourced from PubChem (CID 70501993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).