dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate

C34H59NO4 — CID 152605535

IUPACdimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CNc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C34H59NO4/c1-5-7-9-11-13-15-16-18-20-22-24-29(23-21-19-17-14-12-10-8-6-2)28-35-32-26-30(33(36)38-3)25-31(27-32)34(37)39-4/h25-27,29,35H,5-24,28H2,1-4H3
InChIKeyYYKPLVOVIOYTFM-UHFFFAOYSA-N
MW545.85 g/mol
LogP10.13
Rot. Bonds25

About dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate

dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate (PubChem CID 152605535) has the molecular formula C34H59NO4 and a molecular weight of 545.85 g/mol. Its IUPAC name is dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate
PubChem CID152605535
Molecular FormulaC34H59NO4
Molecular Weight545.85 g/mol
Exact Mass545.44
IUPAC Namedimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CNc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C34H59NO4/c1-5-7-9-11-13-15-16-18-20-22-24-29(23-21-19-17-14-12-10-8-6-2)28-35-32-26-30(33(36)38-3)25-31(27-32)34(37)39-4/h25-27,29,35H,5-24,28H2,1-4H3
InChIKeyYYKPLVOVIOYTFM-UHFFFAOYSA-N
XLogP10.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate (CID 152605535) is dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate is CCCCCCCCCCCCC(CCCCCCCCCC)CNc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate?
The InChIKey is YYKPLVOVIOYTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59NO4/c1-5-7-9-11-13-15-16-18-20-22-24-29(23-21-19-17-14-12-10-8-6-2)28-35-32-26-30(33(36)38-3)25-31(27-32)34(37)39-4/h25-27,29,35H,5-24,28H2,1-4H3.
What are the key properties of dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate has a molecular weight of 545.85 g/mol, XLogP of 10.13, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 152605535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).