2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate

C25H46O4 — CID 69470644

IUPAC2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC(C)C
InChIInChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(2)3/h21-23H,4-20H2,1-3H3
InChIKeyVRUUSWDJYPQWHT-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.85
Rot. Bonds16

About 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate (PubChem CID 69470644) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
PubChem CID69470644
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC(C)C
InChIInChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(2)3/h21-23H,4-20H2,1-3H3
InChIKeyVRUUSWDJYPQWHT-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-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

1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate
CID 593125
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate (CID 69470644) is 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC(C)C.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate?
The InChIKey is VRUUSWDJYPQWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(2)3/h21-23H,4-20H2,1-3H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate has a molecular weight of 410.64 g/mol, XLogP of 6.85, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 69470644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).