[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate

C36H42O7 — CID 101242587

IUPAC[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate
SMILESCCCCCCCC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C36H42O7/c1-5-7-8-9-10-11-33(37)29-16-12-27(13-17-29)28-14-18-30(19-15-28)36(40)43-32-22-20-31(21-23-32)35(39)42-26(4)34(38)41-24-25(3)6-2/h12-23,25-26H,5-11,24H2,1-4H3
InChIKeyXRYMLXCDDPBMMQ-UHFFFAOYSA-N
MW586.73 g/mol
LogP8.25
Rot. Bonds16

About [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate

[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate (PubChem CID 101242587) has the molecular formula C36H42O7 and a molecular weight of 586.73 g/mol. Its IUPAC name is [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate.

Molecular Properties

Compound Name[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate
PubChem CID101242587
Molecular FormulaC36H42O7
Molecular Weight586.73 g/mol
Exact Mass586.29
IUPAC Name[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate
SMILESCCCCCCCC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C36H42O7/c1-5-7-8-9-10-11-33(37)29-16-12-27(13-17-29)28-14-18-30(19-15-28)36(40)43-32-22-20-31(21-23-32)35(39)42-26(4)34(38)41-24-25(3)6-2/h12-23,25-26H,5-11,24H2,1-4H3
InChIKeyXRYMLXCDDPBMMQ-UHFFFAOYSA-N
XLogP8.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 58.25
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-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate
CID 101265051
[4-[1-[1-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071880
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 102468863
[4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate
CID 14495517

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate?
The IUPAC name of [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate (CID 101242587) is [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate.
What is the SMILES notation for [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate?
The canonical SMILES for [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate is CCCCCCCC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate?
The InChIKey is XRYMLXCDDPBMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O7/c1-5-7-8-9-10-11-33(37)29-16-12-27(13-17-29)28-14-18-30(19-15-28)36(40)43-32-22-20-31(21-23-32)35(39)42-26(4)34(38)41-24-25(3)6-2/h12-23,25-26H,5-11,24H2,1-4H3.
What are the key properties of [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate?
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate has a molecular weight of 586.73 g/mol, XLogP of 8.25, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate is sourced from PubChem (CID 101242587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).