3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate

C14H16O5 — CID 175115088

IUPAC3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cccc(C(=O)OC(=O)CC)c1
InChIInChI=1S/C14H16O5/c1-3-8-18-13(16)10-6-5-7-11(9-10)14(17)19-12(15)4-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyJWQXCUJPRBXUTD-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.35
Rot. Bonds5

About 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate

3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate (PubChem CID 175115088) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
PubChem CID175115088
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cccc(C(=O)OC(=O)CC)c1
InChIInChI=1S/C14H16O5/c1-3-8-18-13(16)10-6-5-7-11(9-10)14(17)19-12(15)4-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyJWQXCUJPRBXUTD-UHFFFAOYSA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-acetylbenzoate
CID 153251461
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802
propyl 3-(dipropylcarbamoyl)benzoate
CID 90989239
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
propyl 3-cyanobenzoate
CID 43389575
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174779592
propyl 3-(methoxymethyl)benzoate
CID 78846700
diethyl benzene-1,3-dicarboxylate
CID 12491
3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91731173
butyl 3-carbamoylbenzoate
CID 112725414

Frequently Asked Questions

What is the IUPAC name of 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate (CID 175115088) is 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate is CCCOC(=O)c1cccc(C(=O)OC(=O)CC)c1.
What is the InChIKey of 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate?
The InChIKey is JWQXCUJPRBXUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-8-18-13(16)10-6-5-7-11(9-10)14(17)19-12(15)4-2/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate?
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate has a molecular weight of 264.28 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 175115088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).