4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate

C19H28O4 — CID 91730754

IUPAC4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OC(CC)C(C)CCC)cc1
InChIInChI=1S/C19H28O4/c1-5-8-14(4)17(7-3)23-19(21)16-11-9-15(10-12-16)18(20)22-13-6-2/h9-12,14,17H,5-8,13H2,1-4H3
InChIKeyYFKVINLVBYJEDM-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.62
Rot. Bonds9

About 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate

4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate (PubChem CID 91730754) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate
PubChem CID91730754
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OC(CC)C(C)CCC)cc1
InChIInChI=1S/C19H28O4/c1-5-8-14(4)17(7-3)23-19(21)16-11-9-15(10-12-16)18(20)22-13-6-2/h9-12,14,17H,5-8,13H2,1-4H3
InChIKeyYFKVINLVBYJEDM-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
[(2R,3R)-2-ethyl-3-(4-hydroxybenzoyl)oxyhexyl] 4-hydroxybenzoate
CID 132850623
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
potassium 4-propoxycarbonylphenolate
CID 23662516
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
propyl 4-[[(2R)-2-aminopentanoyl]amino]benzoate
CID 103793905

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate (CID 91730754) is 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate is CCCOC(=O)c1ccc(C(=O)OC(CC)C(C)CCC)cc1.
What is the InChIKey of 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate?
The InChIKey is YFKVINLVBYJEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-8-14(4)17(7-3)23-19(21)16-11-9-15(10-12-16)18(20)22-13-6-2/h9-12,14,17H,5-8,13H2,1-4H3.
What are the key properties of 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate?
4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91730754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).