hexyl 4-(4-heptylphenyl)benzoate

C26H36O2 — CID 70501068

IUPAChexyl 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OCCCCCC)cc2)cc1
InChIInChI=1S/C26H36O2/c1-3-5-7-9-10-12-22-13-15-23(16-14-22)24-17-19-25(20-18-24)26(27)28-21-11-8-6-4-2/h13-20H,3-12,21H2,1-2H3
InChIKeyCGKJEDYXYLOSOP-UHFFFAOYSA-N
MW380.57 g/mol
LogP7.60
Rot. Bonds13

About hexyl 4-(4-heptylphenyl)benzoate

hexyl 4-(4-heptylphenyl)benzoate (PubChem CID 70501068) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is hexyl 4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Namehexyl 4-(4-heptylphenyl)benzoate
PubChem CID70501068
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Namehexyl 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OCCCCCC)cc2)cc1
InChIInChI=1S/C26H36O2/c1-3-5-7-9-10-12-22-13-15-23(16-14-22)24-17-19-25(20-18-24)26(27)28-21-11-8-6-4-2/h13-20H,3-12,21H2,1-2H3
InChIKeyCGKJEDYXYLOSOP-UHFFFAOYSA-N
XLogP7.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 57.60
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

pentyl 4-(4-butylphenyl)benzoate
CID 70501993
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2-octoxyethyl 4-butylbenzoate
CID 140608616
2-hexoxyethyl 4-butylbenzoate
CID 140608518
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(4-heptylphenyl)benzoate?
The IUPAC name of hexyl 4-(4-heptylphenyl)benzoate (CID 70501068) is hexyl 4-(4-heptylphenyl)benzoate.
What is the SMILES notation for hexyl 4-(4-heptylphenyl)benzoate?
The canonical SMILES for hexyl 4-(4-heptylphenyl)benzoate is CCCCCCCc1ccc(-c2ccc(C(=O)OCCCCCC)cc2)cc1.
What is the InChIKey of hexyl 4-(4-heptylphenyl)benzoate?
The InChIKey is CGKJEDYXYLOSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2/c1-3-5-7-9-10-12-22-13-15-23(16-14-22)24-17-19-25(20-18-24)26(27)28-21-11-8-6-4-2/h13-20H,3-12,21H2,1-2H3.
What are the key properties of hexyl 4-(4-heptylphenyl)benzoate?
hexyl 4-(4-heptylphenyl)benzoate has a molecular weight of 380.57 g/mol, XLogP of 7.60, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 70501068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).