1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane

C16H22O5 — CID 123958342

IUPAC1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane
SMILESC1CCOC1.CCCOC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14O4.C4H8O/c1-3-8-16-12(14)10-6-4-9(5-7-10)11(13)15-2;1-2-4-5-3-1/h4-7H,3,8H2,1-2H3;1-4H2
InChIKeyBVJYHDWNDXTZEH-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.84
Rot. Bonds4

About 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane

1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane (PubChem CID 123958342) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane.

Molecular Properties

Compound Name1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane
PubChem CID123958342
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane
SMILESC1CCOC1.CCCOC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14O4.C4H8O/c1-3-8-16-12(14)10-6-4-9(5-7-10)11(13)15-2;1-2-4-5-3-1/h4-7H,3,8H2,1-2H3;1-4H2
InChIKeyBVJYHDWNDXTZEH-UHFFFAOYSA-N
XLogP2.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672
potassium 4-propoxycarbonylphenolate
CID 23662516
CID 19843901
CID 19843901

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane?
The IUPAC name of 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane (CID 123958342) is 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane.
What is the SMILES notation for 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane?
The canonical SMILES for 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane is C1CCOC1.CCCOC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane?
The InChIKey is BVJYHDWNDXTZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C4H8O/c1-3-8-16-12(14)10-6-4-9(5-7-10)11(13)15-2;1-2-4-5-3-1/h4-7H,3,8H2,1-2H3;1-4H2.
What are the key properties of 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane?
1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane has a molecular weight of 294.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane is sourced from PubChem (CID 123958342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).