1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate

C22H34O5 — CID 91738313

IUPAC1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCCC(C)CCOC)cc1
InChIInChI=1S/C22H34O5/c1-4-5-6-7-8-15-26-21(23)19-9-11-20(12-10-19)22(24)27-17-14-18(2)13-16-25-3/h9-12,18H,4-8,13-17H2,1-3H3
InChIKeyYQFFODBEBSPOJF-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.03
Rot. Bonds14

About 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate

1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate (PubChem CID 91738313) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate
PubChem CID91738313
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCCC(C)CCOC)cc1
InChIInChI=1S/C22H34O5/c1-4-5-6-7-8-15-26-21(23)19-9-11-20(12-10-19)22(24)27-17-14-18(2)13-16-25-3/h9-12,18H,4-8,13-17H2,1-3H3
InChIKeyYQFFODBEBSPOJF-UHFFFAOYSA-N
XLogP5.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
5-methyldecyl benzoate
CID 100952637
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate (CID 91738313) is 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate is CCCCCCCOC(=O)c1ccc(C(=O)OCCC(C)CCOC)cc1.
What is the InChIKey of 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate?
The InChIKey is YQFFODBEBSPOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-4-5-6-7-8-15-26-21(23)19-9-11-20(12-10-19)22(24)27-17-14-18(2)13-16-25-3/h9-12,18H,4-8,13-17H2,1-3H3.
What are the key properties of 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate?
1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate has a molecular weight of 378.51 g/mol, XLogP of 5.03, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91738313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).