3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate

C28H46O4 — CID 91724730

IUPAC3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(CC)CCCC)c1
InChIInChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-17-22-31-27(29)24-19-18-20-25(23-24)28(30)32-26(6-3)21-8-5-2/h18-20,23,26H,4-17,21-22H2,1-3H3
InChIKeyMIJPPCKWBMZPSF-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.28
Rot. Bonds19

About 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate

3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate (PubChem CID 91724730) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
PubChem CID91724730
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(CC)CCCC)c1
InChIInChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-17-22-31-27(29)24-19-18-20-25(23-24)28(30)32-26(6-3)21-8-5-2/h18-20,23,26H,4-17,21-22H2,1-3H3
InChIKeyMIJPPCKWBMZPSF-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate (CID 91724730) is 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(CC)CCCC)c1.
What is the InChIKey of 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate?
The InChIKey is MIJPPCKWBMZPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-17-22-31-27(29)24-19-18-20-25(23-24)28(30)32-26(6-3)21-8-5-2/h18-20,23,26H,4-17,21-22H2,1-3H3.
What are the key properties of 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate?
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate has a molecular weight of 446.67 g/mol, XLogP of 8.28, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91724730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).