(4-butoxyphenyl) 4-undecoxybenzoate

C28H40O4 — CID 21079902

IUPAC(4-butoxyphenyl) 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C28H40O4/c1-3-5-7-8-9-10-11-12-13-23-31-25-16-14-24(15-17-25)28(29)32-27-20-18-26(19-21-27)30-22-6-4-2/h14-21H,3-13,22-23H2,1-2H3
InChIKeyMWAIFNJGBZJSQN-UHFFFAOYSA-N
MW440.62 g/mol
LogP7.99
Rot. Bonds17

About (4-butoxyphenyl) 4-undecoxybenzoate

(4-butoxyphenyl) 4-undecoxybenzoate (PubChem CID 21079902) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-undecoxybenzoate.

Molecular Properties

Compound Name(4-butoxyphenyl) 4-undecoxybenzoate
PubChem CID21079902
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(4-butoxyphenyl) 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C28H40O4/c1-3-5-7-8-9-10-11-12-13-23-31-25-16-14-24(15-17-25)28(29)32-27-20-18-26(19-21-27)30-22-6-4-2/h14-21H,3-13,22-23H2,1-2H3
InChIKeyMWAIFNJGBZJSQN-UHFFFAOYSA-N
XLogP7.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.99
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

(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-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 4-undecoxybenzoate?
The IUPAC name of (4-butoxyphenyl) 4-undecoxybenzoate (CID 21079902) is (4-butoxyphenyl) 4-undecoxybenzoate.
What is the SMILES notation for (4-butoxyphenyl) 4-undecoxybenzoate?
The canonical SMILES for (4-butoxyphenyl) 4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl) 4-undecoxybenzoate?
The InChIKey is MWAIFNJGBZJSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4/c1-3-5-7-8-9-10-11-12-13-23-31-25-16-14-24(15-17-25)28(29)32-27-20-18-26(19-21-27)30-22-6-4-2/h14-21H,3-13,22-23H2,1-2H3.
What are the key properties of (4-butoxyphenyl) 4-undecoxybenzoate?
(4-butoxyphenyl) 4-undecoxybenzoate has a molecular weight of 440.62 g/mol, XLogP of 7.99, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 4-undecoxybenzoate is sourced from PubChem (CID 21079902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).