(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate

C29H40O5 — CID 91260263

IUPAC(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCCCCCC=O)cc2)cc1
InChIInChI=1S/C29H40O5/c1-2-3-12-23-32-27-18-20-28(21-19-27)34-29(31)25-14-16-26(17-15-25)33-24-13-10-8-6-4-5-7-9-11-22-30/h14-22H,2-13,23-24H2,1H3
InChIKeyJGAPRVPKVMMKIB-UHFFFAOYSA-N
MW468.63 g/mol
LogP7.56
Rot. Bonds19

About (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate

(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate (PubChem CID 91260263) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
PubChem CID91260263
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCCCCCC=O)cc2)cc1
InChIInChI=1S/C29H40O5/c1-2-3-12-23-32-27-18-20-28(21-19-27)34-29(31)25-14-16-26(17-15-25)33-24-13-10-8-6-4-5-7-9-11-22-30/h14-22H,2-13,23-24H2,1H3
InChIKeyJGAPRVPKVMMKIB-UHFFFAOYSA-N
XLogP7.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate?
The IUPAC name of (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate (CID 91260263) is (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate.
What is the SMILES notation for (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate?
The canonical SMILES for (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate is CCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCCCCCC=O)cc2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate?
The InChIKey is JGAPRVPKVMMKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5/c1-2-3-12-23-32-27-18-20-28(21-19-27)34-29(31)25-14-16-26(17-15-25)33-24-13-10-8-6-4-5-7-9-11-22-30/h14-22H,2-13,23-24H2,1H3.
What are the key properties of (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate?
(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate has a molecular weight of 468.63 g/mol, XLogP of 7.56, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate is sourced from PubChem (CID 91260263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).