1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate

C27H44O4 — CID 91742372

IUPAC1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(CC)CCCC)cc1
InChIInChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-16-22-30-26(28)23-18-20-24(21-19-23)27(29)31-25(6-3)17-8-5-2/h18-21,25H,4-17,22H2,1-3H3
InChIKeyZQXNCBCYBRNQAF-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.89
Rot. Bonds18

About 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate

1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate (PubChem CID 91742372) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
PubChem CID91742372
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(CC)CCCC)cc1
InChIInChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-16-22-30-26(28)23-18-20-24(21-19-23)27(29)31-25(6-3)17-8-5-2/h18-21,25H,4-17,22H2,1-3H3
InChIKeyZQXNCBCYBRNQAF-UHFFFAOYSA-N
XLogP7.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-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

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-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate (CID 91742372) is 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate is CCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(CC)CCCC)cc1.
What is the InChIKey of 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate?
The InChIKey is ZQXNCBCYBRNQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-16-22-30-26(28)23-18-20-24(21-19-23)27(29)31-25(6-3)17-8-5-2/h18-21,25H,4-17,22H2,1-3H3.
What are the key properties of 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate?
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate has a molecular weight of 432.65 g/mol, XLogP of 7.89, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91742372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).