pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate

C37H56O4 — CID 54554284

IUPACpentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)CCC)cc2)cc1
InChIInChI=1S/C37H56O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-36(38)41-35-29-27-33(28-30-35)32-23-25-34(26-24-32)37(39)40-31(3)21-5-2/h23-31H,4-22H2,1-3H3
InChIKeyZMBKUHHTHQDQNO-UHFFFAOYSA-N
MW564.85 g/mol
LogP11.26
Rot. Bonds23

About pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate

pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate (PubChem CID 54554284) has the molecular formula C37H56O4 and a molecular weight of 564.85 g/mol. Its IUPAC name is pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate.

Molecular Properties

Compound Namepentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
PubChem CID54554284
Molecular FormulaC37H56O4
Molecular Weight564.85 g/mol
Exact Mass564.42
IUPAC Namepentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)CCC)cc2)cc1
InChIInChI=1S/C37H56O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-36(38)41-35-29-27-33(28-30-35)32-23-25-34(26-24-32)37(39)40-31(3)21-5-2/h23-31H,4-22H2,1-3H3
InChIKeyZMBKUHHTHQDQNO-UHFFFAOYSA-N
XLogP11.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
CID 139709823
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate?
The IUPAC name of pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate (CID 54554284) is pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate.
What is the SMILES notation for pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate?
The canonical SMILES for pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate is CCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)CCC)cc2)cc1.
What is the InChIKey of pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate?
The InChIKey is ZMBKUHHTHQDQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-36(38)41-35-29-27-33(28-30-35)32-23-25-34(26-24-32)37(39)40-31(3)21-5-2/h23-31H,4-22H2,1-3H3.
What are the key properties of pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate?
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate has a molecular weight of 564.85 g/mol, XLogP of 11.26, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate is sourced from PubChem (CID 54554284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).