2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate

C28H52O4 — CID 66984129

IUPAC2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C28H52O4/c1-4-5-6-7-9-12-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-18-13-10-8-11-14-19-24(2)3/h24-26H,4-23H2,1-3H3
InChIKeyNWTSZMHKMHAHES-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.02
Rot. Bonds19

About 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate

2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate (PubChem CID 66984129) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
PubChem CID66984129
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C28H52O4/c1-4-5-6-7-9-12-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-18-13-10-8-11-14-19-24(2)3/h24-26H,4-23H2,1-3H3
InChIKeyNWTSZMHKMHAHES-UHFFFAOYSA-N
XLogP8.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-(9-methyldecyl) 1-O-nonyl 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

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
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603

Frequently Asked Questions

What is the IUPAC name of 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate (CID 66984129) is 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCCCC(C)C.
What is the InChIKey of 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
The InChIKey is NWTSZMHKMHAHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-4-5-6-7-9-12-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-18-13-10-8-11-14-19-24(2)3/h24-26H,4-23H2,1-3H3.
What are the key properties of 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate has a molecular weight of 452.72 g/mol, XLogP of 8.02, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66984129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).