6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate

C24H28O6 — CID 155076175

IUPAC6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate
SMILESCOCCC(=O)OCCCCCCOC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H28O6/c1-28-18-15-22(25)29-16-9-2-3-10-17-30-24(27)21-14-8-7-13-20(21)23(26)19-11-5-4-6-12-19/h4-8,11-14H,2-3,9-10,15-18H2,1H3
InChIKeyNBQFAOKGVGRCOO-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.21
Rot. Bonds13

About 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate

6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate (PubChem CID 155076175) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate.

Molecular Properties

Compound Name6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate
PubChem CID155076175
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate
SMILESCOCCC(=O)OCCCCCCOC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H28O6/c1-28-18-15-22(25)29-16-9-2-3-10-17-30-24(27)21-14-8-7-13-20(21)23(26)19-11-5-4-6-12-19/h4-8,11-14H,2-3,9-10,15-18H2,1H3
InChIKeyNBQFAOKGVGRCOO-UHFFFAOYSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]butanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-benzoylbenzoate
CID 158797658
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
decyl 2-(4-chlorobenzoyl)benzoate
CID 175281654
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate?
The IUPAC name of 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate (CID 155076175) is 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate.
What is the SMILES notation for 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate?
The canonical SMILES for 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate is COCCC(=O)OCCCCCCOC(=O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate?
The InChIKey is NBQFAOKGVGRCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-28-18-15-22(25)29-16-9-2-3-10-17-30-24(27)21-14-8-7-13-20(21)23(26)19-11-5-4-6-12-19/h4-8,11-14H,2-3,9-10,15-18H2,1H3.
What are the key properties of 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate?
6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate has a molecular weight of 412.48 g/mol, XLogP of 4.21, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropanoyloxy)hexyl 2-benzoylbenzoate is sourced from PubChem (CID 155076175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).