1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate

C22H40O4 — CID 66984438

IUPAC1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCOC(=O)C1CCCC(C(=O)OCC(CC)CCCC)C1
InChIInChI=1S/C22H40O4/c1-4-7-9-10-15-25-21(23)19-13-11-14-20(16-19)22(24)26-17-18(6-3)12-8-5-2/h18-20H,4-17H2,1-3H3
InChIKeyYZUYCPGFNHXTAI-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.68
Rot. Bonds13

About 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate

1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate (PubChem CID 66984438) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
PubChem CID66984438
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCOC(=O)C1CCCC(C(=O)OCC(CC)CCCC)C1
InChIInChI=1S/C22H40O4/c1-4-7-9-10-15-25-21(23)19-13-11-14-20(16-19)22(24)26-17-18(6-3)12-8-5-2/h18-20H,4-17H2,1-3H3
InChIKeyYZUYCPGFNHXTAI-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.68
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

3-O-(9-methyldecyl) 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66984372
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66983681
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365
3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
CID 90786566
3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate (CID 66984438) is 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate is CCCCCCOC(=O)C1CCCC(C(=O)OCC(CC)CCCC)C1.
What is the InChIKey of 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate?
The InChIKey is YZUYCPGFNHXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-7-9-10-15-25-21(23)19-13-11-14-20(16-19)22(24)26-17-18(6-3)12-8-5-2/h18-20H,4-17H2,1-3H3.
What are the key properties of 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate?
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate has a molecular weight of 368.56 g/mol, XLogP of 5.68, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66984438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).