[7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate

C26H30O7 — CID 174295066

IUPAC[7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)CCCCOC(=O)C(C)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30O7/c1-17-8-12-21(13-9-17)25(29)32-19(3)23(27)7-5-6-16-31-24(28)20(4)33-26(30)22-14-10-18(2)11-15-22/h8-15,19-20H,5-7,16H2,1-4H3
InChIKeyHZBALOIFUCOHBZ-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.38
Rot. Bonds11

About [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate

[7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate (PubChem CID 174295066) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate
PubChem CID174295066
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name[7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)CCCCOC(=O)C(C)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30O7/c1-17-8-12-21(13-9-17)25(29)32-19(3)23(27)7-5-6-16-31-24(28)20(4)33-26(30)22-14-10-18(2)11-15-22/h8-15,19-20H,5-7,16H2,1-4H3
InChIKeyHZBALOIFUCOHBZ-UHFFFAOYSA-N
XLogP4.38
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate
CID 19810179
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate
CID 101265051
5-oxononyl 4-methylbenzoate
CID 102035824
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
CID 90306797
triacontyl 4-methylbenzoate
CID 151561667

Frequently Asked Questions

What is the IUPAC name of [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate?
The IUPAC name of [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate (CID 174295066) is [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate?
The canonical SMILES for [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)CCCCOC(=O)C(C)OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate?
The InChIKey is HZBALOIFUCOHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O7/c1-17-8-12-21(13-9-17)25(29)32-19(3)23(27)7-5-6-16-31-24(28)20(4)33-26(30)22-14-10-18(2)11-15-22/h8-15,19-20H,5-7,16H2,1-4H3.
What are the key properties of [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate?
[7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate has a molecular weight of 454.52 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 174295066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).