hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate

C40H54O5 — CID 18950140

IUPAChexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OC(C)CCCC)cc2)cc1
InChIInChI=1S/C40H54O5/c1-4-6-8-9-10-11-12-13-14-15-16-19-31-43-36-29-27-34(28-30-36)33-23-25-35(26-24-33)39(41)45-38-22-18-17-21-37(38)40(42)44-32(3)20-7-5-2/h17-18,21-30,32H,4-16,19-20,31H2,1-3H3
InChIKeyDLEDNKZJXFSSKQ-UHFFFAOYSA-N
MW614.87 g/mol
LogP11.39
Rot. Bonds22

About hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate

hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate (PubChem CID 18950140) has the molecular formula C40H54O5 and a molecular weight of 614.87 g/mol. Its IUPAC name is hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Namehexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate
PubChem CID18950140
Molecular FormulaC40H54O5
Molecular Weight614.87 g/mol
Exact Mass614.40
IUPAC Namehexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OC(C)CCCC)cc2)cc1
InChIInChI=1S/C40H54O5/c1-4-6-8-9-10-11-12-13-14-15-16-19-31-43-36-29-27-34(28-30-36)33-23-25-35(26-24-33)39(41)45-38-22-18-17-21-37(38)40(42)44-32(3)20-7-5-2/h17-18,21-30,32H,4-16,19-20,31H2,1-3H3
InChIKeyDLEDNKZJXFSSKQ-UHFFFAOYSA-N
XLogP11.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18950141
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
CID 101153379
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate (CID 18950140) is hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OC(C)CCCC)cc2)cc1.
What is the InChIKey of hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is DLEDNKZJXFSSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O5/c1-4-6-8-9-10-11-12-13-14-15-16-19-31-43-36-29-27-34(28-30-36)33-23-25-35(26-24-33)39(41)45-38-22-18-17-21-37(38)40(42)44-32(3)20-7-5-2/h17-18,21-30,32H,4-16,19-20,31H2,1-3H3.
What are the key properties of hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate?
hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 614.87 g/mol, XLogP of 11.39, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 18950140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).