benzyl 4-tridecanoyloxybenzoate

C27H36O4 — CID 22002898

IUPACbenzyl 4-tridecanoyloxybenzoate
SMILESCCCCCCCCCCCCC(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H36O4/c1-2-3-4-5-6-7-8-9-10-14-17-26(28)31-25-20-18-24(19-21-25)27(29)30-22-23-15-12-11-13-16-23/h11-13,15-16,18-21H,2-10,14,17,22H2,1H3
InChIKeyNRZUDPFSCWEQCN-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.26
Rot. Bonds15

About benzyl 4-tridecanoyloxybenzoate

benzyl 4-tridecanoyloxybenzoate (PubChem CID 22002898) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is benzyl 4-tridecanoyloxybenzoate.

Molecular Properties

Compound Namebenzyl 4-tridecanoyloxybenzoate
PubChem CID22002898
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Namebenzyl 4-tridecanoyloxybenzoate
SMILESCCCCCCCCCCCCC(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H36O4/c1-2-3-4-5-6-7-8-9-10-14-17-26(28)31-25-20-18-24(19-21-25)27(29)30-22-23-15-12-11-13-16-23/h11-13,15-16,18-21H,2-10,14,17,22H2,1H3
InChIKeyNRZUDPFSCWEQCN-UHFFFAOYSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.26
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

benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
benzyl heptadecanoate
CID 522569
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
(2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate
CID 54196552
benzyl 4-(1-hexanoyloxyethyl)benzoate
CID 14597166
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of benzyl 4-tridecanoyloxybenzoate?
The IUPAC name of benzyl 4-tridecanoyloxybenzoate (CID 22002898) is benzyl 4-tridecanoyloxybenzoate.
What is the SMILES notation for benzyl 4-tridecanoyloxybenzoate?
The canonical SMILES for benzyl 4-tridecanoyloxybenzoate is CCCCCCCCCCCCC(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-tridecanoyloxybenzoate?
The InChIKey is NRZUDPFSCWEQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-2-3-4-5-6-7-8-9-10-14-17-26(28)31-25-20-18-24(19-21-25)27(29)30-22-23-15-12-11-13-16-23/h11-13,15-16,18-21H,2-10,14,17,22H2,1H3.
What are the key properties of benzyl 4-tridecanoyloxybenzoate?
benzyl 4-tridecanoyloxybenzoate has a molecular weight of 424.58 g/mol, XLogP of 7.26, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-tridecanoyloxybenzoate is sourced from PubChem (CID 22002898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).