3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane

C17H24O8 — CID 162105132

IUPAC3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane
SMILESC.C.COCOC(=O)CC(=O)OCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H16O8.2CH4/c1-10(16)11-3-5-12(6-4-11)15(19)23-9-22-14(18)7-13(17)21-8-20-2;;/h3-6H,7-9H2,1-2H3;2*1H4
InChIKeyZFKDSAAYCYTZFQ-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.36
Rot. Bonds8

About 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane

3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane (PubChem CID 162105132) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane.

Molecular Properties

Compound Name3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane
PubChem CID162105132
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane
SMILESC.C.COCOC(=O)CC(=O)OCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H16O8.2CH4/c1-10(16)11-3-5-12(6-4-11)15(19)23-9-22-14(18)7-13(17)21-8-20-2;;/h3-6H,7-9H2,1-2H3;2*1H4
InChIKeyZFKDSAAYCYTZFQ-UHFFFAOYSA-N
XLogP2.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Dimethyl terephthalate
CID 8441
Methyl 4-methylbenzoate
CID 7455
Dibutyl terephthalate
CID 16066
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate
CID 826096
Dioctyl terephthalate
CID 62546
Methyl p-tert-butylbenzoate
CID 97433
Diisobutyl terephthalate
CID 29218
Methyl 4-acetylbenzoate
CID 137990
Benzoic acid, 4-benzoyl-, methyl ester
CID 349620
Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)
CID 18721140
Benzoic acid, 4-(dimethoxymethyl)-, methyl ester
CID 170620

Frequently Asked Questions

What is the IUPAC name of 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane?
The IUPAC name of 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane (CID 162105132) is 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane.
What is the SMILES notation for 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane?
The canonical SMILES for 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane is C.C.COCOC(=O)CC(=O)OCOC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane?
The InChIKey is ZFKDSAAYCYTZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O8.2CH4/c1-10(16)11-3-5-12(6-4-11)15(19)23-9-22-14(18)7-13(17)21-8-20-2;;/h3-6H,7-9H2,1-2H3;2*1H4.
What are the key properties of 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane?
3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane has a molecular weight of 356.37 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane is sourced from PubChem (CID 162105132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).