2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate

C31H58O4 — CID 66984082

IUPAC2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C31H58O4/c1-4-5-6-7-8-9-12-15-20-25-34-30(32)28-23-18-19-24-29(28)31(33)35-26-21-16-13-10-11-14-17-22-27(2)3/h27-29H,4-26H2,1-3H3
InChIKeyFGQGOPZWJVSYOQ-UHFFFAOYSA-N
MW494.80 g/mol
LogP9.19
Rot. Bonds22

About 2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate

2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate (PubChem CID 66984082) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
PubChem CID66984082
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C31H58O4/c1-4-5-6-7-8-9-12-15-20-25-34-30(32)28-23-18-19-24-29(28)31(33)35-26-21-16-13-10-11-14-17-22-27(2)3/h27-29H,4-26H2,1-3H3
InChIKeyFGQGOPZWJVSYOQ-UHFFFAOYSA-N
XLogP9.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.19
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

2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
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-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate (CID 66984082) is 2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of 2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate?
The InChIKey is FGQGOPZWJVSYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O4/c1-4-5-6-7-8-9-12-15-20-25-34-30(32)28-23-18-19-24-29(28)31(33)35-26-21-16-13-10-11-14-17-22-27(2)3/h27-29H,4-26H2,1-3H3.
What are the key properties of 2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate?
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate has a molecular weight of 494.80 g/mol, XLogP of 9.19, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66984082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).