1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate

C17H22O5 — CID 174875379

IUPAC1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
SMILESCCCCCCCC(=O)OC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H22O5/c1-3-4-5-6-7-11-15(18)22-17(20)14-10-8-9-13(12-14)16(19)21-2/h8-10,12H,3-7,11H2,1-2H3
InChIKeyUIFWPMFADUXCFM-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.52
Rot. Bonds8

About 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate

1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate (PubChem CID 174875379) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
PubChem CID174875379
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
SMILESCCCCCCCC(=O)OC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H22O5/c1-3-4-5-6-7-11-15(18)22-17(20)14-10-8-9-13(12-14)16(19)21-2/h8-10,12H,3-7,11H2,1-2H3
InChIKeyUIFWPMFADUXCFM-UHFFFAOYSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174779592
methyl 3-(decanoylamino)benzoate
CID 142485980
dodecanoyl pyridine-3-carboxylate
CID 23450156
methyl 3-octoxybenzoate
CID 72706029
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
dibenzoyl octanedioate
CID 175475842
hexanoyl 4-methylbenzoate
CID 154360764
methyl benzoate;undecan-6-one
CID 174958584
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate (CID 174875379) is 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate is CCCCCCCC(=O)OC(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate?
The InChIKey is UIFWPMFADUXCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-3-4-5-6-7-11-15(18)22-17(20)14-10-8-9-13(12-14)16(19)21-2/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate?
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 174875379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).