bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate

C26H42O4 — CID 139885270

IUPACbis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
SMILESCCCCCC(C)(C)COC(=O)c1cccc(C(=O)OCC(C)(C)CCCCC)c1
InChIInChI=1S/C26H42O4/c1-7-9-11-16-25(3,4)19-29-23(27)21-14-13-15-22(18-21)24(28)30-20-26(5,6)17-12-10-8-2/h13-15,18H,7-12,16-17,19-20H2,1-6H3
InChIKeyDFMIHRDWJMEFNX-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.21
Rot. Bonds14

About bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate

bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate (PubChem CID 139885270) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
PubChem CID139885270
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namebis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
SMILESCCCCCC(C)(C)COC(=O)c1cccc(C(=O)OCC(C)(C)CCCCC)c1
InChIInChI=1S/C26H42O4/c1-7-9-11-16-25(3,4)19-29-23(27)21-14-13-15-22(18-21)24(28)30-20-26(5,6)17-12-10-8-2/h13-15,18H,7-12,16-17,19-20H2,1-6H3
InChIKeyDFMIHRDWJMEFNX-UHFFFAOYSA-N
XLogP7.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hexyl-2-methyldecyl) benzoate
CID 138503847
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 134246919
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
CID 3069675
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
diethyl benzene-1,3-dicarboxylate
CID 12491
butyl 3-carbamoylbenzoate
CID 112725414

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate (CID 139885270) is bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate is CCCCCC(C)(C)COC(=O)c1cccc(C(=O)OCC(C)(C)CCCCC)c1.
What is the InChIKey of bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate?
The InChIKey is DFMIHRDWJMEFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-7-9-11-16-25(3,4)19-29-23(27)21-14-13-15-22(18-21)24(28)30-20-26(5,6)17-12-10-8-2/h13-15,18H,7-12,16-17,19-20H2,1-6H3.
What are the key properties of bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate?
bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 139885270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).