(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate

C29H39NO4 — CID 162050760

IUPAC(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCc1cccc(C)c1OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)Oc2c(C)cccc2C)C1
InChIInChI=1S/C29H39NO4/c1-19-10-8-11-20(2)25(19)33-24(31)14-23-15-28(5,6)17-29(7,16-23)18-30-27(32)34-26-21(3)12-9-13-22(26)4/h8-13,23H,14-18H2,1-7H3,(H,30,32)
InChIKeyYYNCHAIHCPAZGD-UHFFFAOYSA-N
MW465.63 g/mol
LogP6.84
Rot. Bonds6

About (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate

(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate (PubChem CID 162050760) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
PubChem CID162050760
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCc1cccc(C)c1OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)Oc2c(C)cccc2C)C1
InChIInChI=1S/C29H39NO4/c1-19-10-8-11-20(2)25(19)33-24(31)14-23-15-28(5,6)17-29(7,16-23)18-30-27(32)34-26-21(3)12-9-13-22(26)4/h8-13,23H,14-18H2,1-7H3,(H,30,32)
InChIKeyYYNCHAIHCPAZGD-UHFFFAOYSA-N
XLogP6.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate (CID 162050760) is (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate is Cc1cccc(C)c1OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)Oc2c(C)cccc2C)C1.
What is the InChIKey of (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The InChIKey is YYNCHAIHCPAZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4/c1-19-10-8-11-20(2)25(19)33-24(31)14-23-15-28(5,6)17-29(7,16-23)18-30-27(32)34-26-21(3)12-9-13-22(26)4/h8-13,23H,14-18H2,1-7H3,(H,30,32).
What are the key properties of (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate has a molecular weight of 465.63 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate is sourced from PubChem (CID 162050760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).