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

C20H36O4 — CID 66983110

IUPAC2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCCCCC(C)C
InChIInChI=1S/C20H36O4/c1-4-5-9-14-23-19(21)17-12-6-7-13-18(17)20(22)24-15-10-8-11-16(2)3/h16-18H,4-15H2,1-3H3
InChIKeyYKTHAIQGLCCQSL-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.90
Rot. Bonds11

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

2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate (PubChem CID 66983110) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
PubChem CID66983110
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCCCCC(C)C
InChIInChI=1S/C20H36O4/c1-4-5-9-14-23-19(21)17-12-6-7-13-18(17)20(22)24-15-10-8-11-16(2)3/h16-18H,4-15H2,1-3H3
InChIKeyYKTHAIQGLCCQSL-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.90
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-pentyl 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-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
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
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
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

Frequently Asked Questions

What is the IUPAC name of 2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate (CID 66983110) is 2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate is CCCCCOC(=O)C1CCCCC1C(=O)OCCCCC(C)C.
What is the InChIKey of 2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The InChIKey is YKTHAIQGLCCQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-9-14-23-19(21)17-12-6-7-13-18(17)20(22)24-15-10-8-11-16(2)3/h16-18H,4-15H2,1-3H3.
What are the key properties of 2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate has a molecular weight of 340.50 g/mol, XLogP of 4.90, 11 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-pentyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66983110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).