3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate

C20H36O4 — CID 66984024

IUPAC3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCC(C(=O)OC(C)C)C1
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-14-23-19(21)17-12-11-13-18(15-17)20(22)24-16(2)3/h16-18H,4-15H2,1-3H3
InChIKeyUEDIVALBYHEKQP-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.04
Rot. Bonds11

About 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate

3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate (PubChem CID 66984024) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate
PubChem CID66984024
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCC(C(=O)OC(C)C)C1
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-14-23-19(21)17-12-11-13-18(15-17)20(22)24-16(2)3/h16-18H,4-15H2,1-3H3
InChIKeyUEDIVALBYHEKQP-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.04
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-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
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 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate (CID 66984024) is 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate is CCCCCCCCCOC(=O)C1CCCC(C(=O)OC(C)C)C1.
What is the InChIKey of 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate?
The InChIKey is UEDIVALBYHEKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-14-23-19(21)17-12-11-13-18(15-17)20(22)24-16(2)3/h16-18H,4-15H2,1-3H3.
What are the key properties of 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate?
3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate has a molecular weight of 340.50 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66984024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).