(4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate

C36H44O7 — CID 101359823

IUPAC(4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate
SMILESCCCC(=O)OCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCC)CCC)cc3)cc2)cc1
InChIInChI=1S/C36H44O7/c1-4-10-32(11-5-2)42-36(39)30-19-23-33(24-20-30)43-35(38)29-15-13-27(14-16-29)28-17-21-31(22-18-28)40-25-8-7-9-26-41-34(37)12-6-3/h13-24,32H,4-12,25-26H2,1-3H3
InChIKeyPPXBTAIDGNFIFZ-UHFFFAOYSA-N
MW588.74 g/mol
LogP8.59
Rot. Bonds18

About (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate

(4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate (PubChem CID 101359823) has the molecular formula C36H44O7 and a molecular weight of 588.74 g/mol. Its IUPAC name is (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate.

Molecular Properties

Compound Name(4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate
PubChem CID101359823
Molecular FormulaC36H44O7
Molecular Weight588.74 g/mol
Exact Mass588.31
IUPAC Name(4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate
SMILESCCCC(=O)OCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCC)CCC)cc3)cc2)cc1
InChIInChI=1S/C36H44O7/c1-4-10-32(11-5-2)42-36(39)30-19-23-33(24-20-30)43-35(38)29-15-13-27(14-16-29)28-17-21-31(22-18-28)40-25-8-7-9-26-41-34(37)12-6-3/h13-24,32H,4-12,25-26H2,1-3H3
InChIKeyPPXBTAIDGNFIFZ-UHFFFAOYSA-N
XLogP8.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
CID 102216565
[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
CID 102214569
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[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-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068146
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878

Frequently Asked Questions

What is the IUPAC name of (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate?
The IUPAC name of (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate (CID 101359823) is (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate.
What is the SMILES notation for (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate?
The canonical SMILES for (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate is CCCC(=O)OCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCC)CCC)cc3)cc2)cc1.
What is the InChIKey of (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate?
The InChIKey is PPXBTAIDGNFIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O7/c1-4-10-32(11-5-2)42-36(39)30-19-23-33(24-20-30)43-35(38)29-15-13-27(14-16-29)28-17-21-31(22-18-28)40-25-8-7-9-26-41-34(37)12-6-3/h13-24,32H,4-12,25-26H2,1-3H3.
What are the key properties of (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate?
(4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate has a molecular weight of 588.74 g/mol, XLogP of 8.59, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate is sourced from PubChem (CID 101359823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).