(4-methylcyclohexyl) 2-[di(nonyl)amino]acetate

C27H53NO2 — CID 170755024

IUPAC(4-methylcyclohexyl) 2-[di(nonyl)amino]acetate
SMILESCCCCCCCCCN(CCCCCCCCC)CC(=O)OC1CCC(C)CC1
InChIInChI=1S/C27H53NO2/c1-4-6-8-10-12-14-16-22-28(23-17-15-13-11-9-7-5-2)24-27(29)30-26-20-18-25(3)19-21-26/h25-26H,4-24H2,1-3H3
InChIKeyVRCXJHBPMWMKBR-UHFFFAOYSA-N
MW423.73 g/mol
LogP7.91
Rot. Bonds19

About (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate

(4-methylcyclohexyl) 2-[di(nonyl)amino]acetate (PubChem CID 170755024) has the molecular formula C27H53NO2 and a molecular weight of 423.73 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-[di(nonyl)amino]acetate
PubChem CID170755024
Molecular FormulaC27H53NO2
Molecular Weight423.73 g/mol
Exact Mass423.41
IUPAC Name(4-methylcyclohexyl) 2-[di(nonyl)amino]acetate
SMILESCCCCCCCCCN(CCCCCCCCC)CC(=O)OC1CCC(C)CC1
InChIInChI=1S/C27H53NO2/c1-4-6-8-10-12-14-16-22-28(23-17-15-13-11-9-7-5-2)24-27(29)30-26-20-18-25(3)19-21-26/h25-26H,4-24H2,1-3H3
InChIKeyVRCXJHBPMWMKBR-UHFFFAOYSA-N
XLogP7.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate?
The IUPAC name of (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate (CID 170755024) is (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate.
What is the SMILES notation for (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate?
The canonical SMILES for (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate is CCCCCCCCCN(CCCCCCCCC)CC(=O)OC1CCC(C)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate?
The InChIKey is VRCXJHBPMWMKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO2/c1-4-6-8-10-12-14-16-22-28(23-17-15-13-11-9-7-5-2)24-27(29)30-26-20-18-25(3)19-21-26/h25-26H,4-24H2,1-3H3.
What are the key properties of (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate?
(4-methylcyclohexyl) 2-[di(nonyl)amino]acetate has a molecular weight of 423.73 g/mol, XLogP of 7.91, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2-[di(nonyl)amino]acetate is sourced from PubChem (CID 170755024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).