octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate

C32H46O4 — CID 54277193

IUPACoctan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C32H46O4/c1-4-6-8-10-11-12-13-15-17-31(33)36-30-24-22-28(23-25-30)27-18-20-29(21-19-27)32(34)35-26(3)16-14-9-7-5-2/h18-26H,4-17H2,1-3H3
InChIKeyROFOTFIGGYWEER-UHFFFAOYSA-N
MW494.72 g/mol
LogP9.31
Rot. Bonds18

About octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate

octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate (PubChem CID 54277193) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
PubChem CID54277193
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Nameoctan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C32H46O4/c1-4-6-8-10-11-12-13-15-17-31(33)36-30-24-22-28(23-25-30)27-18-20-29(21-19-27)32(34)35-26(3)16-14-9-7-5-2/h18-26H,4-17H2,1-3H3
InChIKeyROFOTFIGGYWEER-UHFFFAOYSA-N
XLogP9.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 59.31
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-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
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
[(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
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)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate?
The IUPAC name of octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate (CID 54277193) is octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate.
What is the SMILES notation for octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate?
The canonical SMILES for octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate is CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.
What is the InChIKey of octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate?
The InChIKey is ROFOTFIGGYWEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-4-6-8-10-11-12-13-15-17-31(33)36-30-24-22-28(23-25-30)27-18-20-29(21-19-27)32(34)35-26(3)16-14-9-7-5-2/h18-26H,4-17H2,1-3H3.
What are the key properties of octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate?
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate has a molecular weight of 494.72 g/mol, XLogP of 9.31, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate is sourced from PubChem (CID 54277193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).