(4,5-diacetyloxy-2-methylhexyl) benzoate

C18H24O6 — CID 71055928

IUPAC(4,5-diacetyloxy-2-methylhexyl) benzoate
SMILESCC(=O)OC(C)C(CC(C)COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C18H24O6/c1-12(11-22-18(21)16-8-6-5-7-9-16)10-17(24-15(4)20)13(2)23-14(3)19/h5-9,12-13,17H,10-11H2,1-4H3
InChIKeyMFQJXGLVFJSCSH-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.75
Rot. Bonds8

About (4,5-diacetyloxy-2-methylhexyl) benzoate

(4,5-diacetyloxy-2-methylhexyl) benzoate (PubChem CID 71055928) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (4,5-diacetyloxy-2-methylhexyl) benzoate.

Molecular Properties

Compound Name(4,5-diacetyloxy-2-methylhexyl) benzoate
PubChem CID71055928
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(4,5-diacetyloxy-2-methylhexyl) benzoate
SMILESCC(=O)OC(C)C(CC(C)COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C18H24O6/c1-12(11-22-18(21)16-8-6-5-7-9-16)10-17(24-15(4)20)13(2)23-14(3)19/h5-9,12-13,17H,10-11H2,1-4H3
InChIKeyMFQJXGLVFJSCSH-UHFFFAOYSA-N
XLogP2.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
[(2R)-2-phenylpropyl] benzoate
CID 101021839
[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-2-methylhexyl) benzoate?
The IUPAC name of (4,5-diacetyloxy-2-methylhexyl) benzoate (CID 71055928) is (4,5-diacetyloxy-2-methylhexyl) benzoate.
What is the SMILES notation for (4,5-diacetyloxy-2-methylhexyl) benzoate?
The canonical SMILES for (4,5-diacetyloxy-2-methylhexyl) benzoate is CC(=O)OC(C)C(CC(C)COC(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-2-methylhexyl) benzoate?
The InChIKey is MFQJXGLVFJSCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-12(11-22-18(21)16-8-6-5-7-9-16)10-17(24-15(4)20)13(2)23-14(3)19/h5-9,12-13,17H,10-11H2,1-4H3.
What are the key properties of (4,5-diacetyloxy-2-methylhexyl) benzoate?
(4,5-diacetyloxy-2-methylhexyl) benzoate has a molecular weight of 336.38 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-2-methylhexyl) benzoate is sourced from PubChem (CID 71055928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).