1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate

C18H24O6 — CID 177159638

IUPAC1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)OC(C)COC(=O)[C@@H](C)C(C)C)cc1
InChIInChI=1S/C18H24O6/c1-11(2)13(4)17(20)22-10-12(3)23-18(21)15-6-8-16(9-7-15)24-14(5)19/h6-9,11-13H,10H2,1-5H3/t12?,13-/m0/s1
InChIKeyQNHVMUNQOXWPLS-ABLWVSNPSA-N
MW336.38 g/mol
LogP2.99
Rot. Bonds7

About 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate

1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate (PubChem CID 177159638) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate.

Molecular Properties

Compound Name1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate
PubChem CID177159638
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)OC(C)COC(=O)[C@@H](C)C(C)C)cc1
InChIInChI=1S/C18H24O6/c1-11(2)13(4)17(20)22-10-12(3)23-18(21)15-6-8-16(9-7-15)24-14(5)19/h6-9,11-13H,10H2,1-5H3/t12?,13-/m0/s1
InChIKeyQNHVMUNQOXWPLS-ABLWVSNPSA-N
XLogP2.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
CID 176672924
2-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
CID 176672885
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-(4-methylphenoxy)propyl 2,3-dimethylbutanoate
CID 169153466
2-(2-aminoacetyl)oxypropyl 2-(4-acetyloxyphenyl)acetate
CID 176672900
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane
CID 176672876
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate?
The IUPAC name of 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate (CID 177159638) is 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate.
What is the SMILES notation for 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate?
The canonical SMILES for 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate is CC(=O)Oc1ccc(C(=O)OC(C)COC(=O)[C@@H](C)C(C)C)cc1.
What is the InChIKey of 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate?
The InChIKey is QNHVMUNQOXWPLS-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H24O6/c1-11(2)13(4)17(20)22-10-12(3)23-18(21)15-6-8-16(9-7-15)24-14(5)19/h6-9,11-13H,10H2,1-5H3/t12?,13-/m0/s1.
What are the key properties of 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate?
1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate has a molecular weight of 336.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate is sourced from PubChem (CID 177159638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).