1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate

C25H46O4 — CID 91722358

IUPAC1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(CCC)CCCC
InChIInChI=1S/C25H46O4/c1-4-7-9-10-11-12-15-20-28-24(26)22-18-13-14-19-23(22)25(27)29-21(16-6-3)17-8-5-2/h21-23H,4-20H2,1-3H3
InChIKeyFTSDQWVKKDXGDR-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.99
Rot. Bonds16

About 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate

1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate (PubChem CID 91722358) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate
PubChem CID91722358
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(CCC)CCCC
InChIInChI=1S/C25H46O4/c1-4-7-9-10-11-12-15-20-28-24(26)22-18-13-14-19-23(22)25(27)29-21(16-6-3)17-8-5-2/h21-23H,4-20H2,1-3H3
InChIKeyFTSDQWVKKDXGDR-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.99
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

1-O-decyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate
CID 91722363
1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate
CID 91722150
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
CID 69471304
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
CID 91722031

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate (CID 91722358) is 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate is CCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(CCC)CCCC.
What is the InChIKey of 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate?
The InChIKey is FTSDQWVKKDXGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-7-9-10-11-12-15-20-28-24(26)22-18-13-14-19-23(22)25(27)29-21(16-6-3)17-8-5-2/h21-23H,4-20H2,1-3H3.
What are the key properties of 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate?
1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate has a molecular weight of 410.64 g/mol, XLogP of 6.99, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91722358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).