4-hexoxycarbonylbenzene-1,3-dicarboxylate

C15H16O6-2 — CID 71442317

IUPAC4-hexoxycarbonylbenzene-1,3-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-]
InChIInChI=1S/C15H18O6/c1-2-3-4-5-8-21-15(20)11-7-6-10(13(16)17)9-12(11)14(18)19/h6-7,9H,2-5,8H2,1H3,(H,16,17)(H,18,19)/p-2
InChIKeyJAAJWWMAWJICOM-UHFFFAOYSA-L
MW292.29 g/mol
LogP0.15
Rot. Bonds8

About 4-hexoxycarbonylbenzene-1,3-dicarboxylate

4-hexoxycarbonylbenzene-1,3-dicarboxylate (PubChem CID 71442317) has the molecular formula C15H16O6-2 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-hexoxycarbonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name4-hexoxycarbonylbenzene-1,3-dicarboxylate
PubChem CID71442317
Molecular FormulaC15H16O6-2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name4-hexoxycarbonylbenzene-1,3-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-]
InChIInChI=1S/C15H18O6/c1-2-3-4-5-8-21-15(20)11-7-6-10(13(16)17)9-12(11)14(18)19/h6-7,9H,2-5,8H2,1H3,(H,16,17)(H,18,19)/p-2
InChIKeyJAAJWWMAWJICOM-UHFFFAOYSA-L
XLogP0.15
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-decoxycarbonylphthalic acid
CID 22757980
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of 4-hexoxycarbonylbenzene-1,3-dicarboxylate?
The IUPAC name of 4-hexoxycarbonylbenzene-1,3-dicarboxylate (CID 71442317) is 4-hexoxycarbonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 4-hexoxycarbonylbenzene-1,3-dicarboxylate?
The canonical SMILES for 4-hexoxycarbonylbenzene-1,3-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-].
What is the InChIKey of 4-hexoxycarbonylbenzene-1,3-dicarboxylate?
The InChIKey is JAAJWWMAWJICOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H18O6/c1-2-3-4-5-8-21-15(20)11-7-6-10(13(16)17)9-12(11)14(18)19/h6-7,9H,2-5,8H2,1H3,(H,16,17)(H,18,19)/p-2.
What are the key properties of 4-hexoxycarbonylbenzene-1,3-dicarboxylate?
4-hexoxycarbonylbenzene-1,3-dicarboxylate has a molecular weight of 292.29 g/mol, XLogP of 0.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxycarbonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 71442317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).