2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate

C24H44O4 — CID 66984027

IUPAC2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCC(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-13-18-27-23(25)21-16-10-11-17-22(21)24(26)28-19-14-12-15-20(2)3/h20-22H,4-19H2,1-3H3
InChIKeyQHJQUEMMGJTTAE-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.46
Rot. Bonds15

About 2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate

2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate (PubChem CID 66984027) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
PubChem CID66984027
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCC(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-13-18-27-23(25)21-16-10-11-17-22(21)24(26)28-19-14-12-15-20(2)3/h20-22H,4-19H2,1-3H3
InChIKeyQHJQUEMMGJTTAE-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-(5-methylhexyl) 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-(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-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
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-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate (CID 66984027) is 2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCC(C)C.
What is the InChIKey of 2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
The InChIKey is QHJQUEMMGJTTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-9-13-18-27-23(25)21-16-10-11-17-22(21)24(26)28-19-14-12-15-20(2)3/h20-22H,4-19H2,1-3H3.
What are the key properties of 2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate?
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66984027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).