[7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate

C30H43NO6 — CID 153429226

IUPAC[7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate
SMILESCCC(CCCC(OC(=O)NCCOC(=O)C(C)(C)CC)C(C)C)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H43NO6/c1-7-25(36-27(32)24-17-16-22-12-9-10-13-23(22)20-24)14-11-15-26(21(3)4)37-29(34)31-18-19-35-28(33)30(5,6)8-2/h9-10,12-13,16-17,20-21,25-26H,7-8,11,14-15,18-19H2,1-6H3,(H,31,34)
InChIKeyKXFXRGVZENGIHI-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.68
Rot. Bonds14

About [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate

[7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate (PubChem CID 153429226) has the molecular formula C30H43NO6 and a molecular weight of 513.68 g/mol. Its IUPAC name is [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate
PubChem CID153429226
Molecular FormulaC30H43NO6
Molecular Weight513.68 g/mol
Exact Mass513.31
IUPAC Name[7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate
SMILESCCC(CCCC(OC(=O)NCCOC(=O)C(C)(C)CC)C(C)C)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H43NO6/c1-7-25(36-27(32)24-17-16-22-12-9-10-13-23(22)20-24)14-11-15-26(21(3)4)37-29(34)31-18-19-35-28(33)30(5,6)8-2/h9-10,12-13,16-17,20-21,25-26H,7-8,11,14-15,18-19H2,1-6H3,(H,31,34)
InChIKeyKXFXRGVZENGIHI-UHFFFAOYSA-N
XLogP6.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
CID 130432808
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
CID 58705002
1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
[5-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpentan-2-yl] naphthalene-2-carboxylate
CID 153297014
2-[2-(2-methylbutanoyloxy)ethoxy]ethyl naphthalene-2-carboxylate
CID 23531659
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
CID 140856684
2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate
CID 59748600

Frequently Asked Questions

What is the IUPAC name of [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate?
The IUPAC name of [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate (CID 153429226) is [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate?
The canonical SMILES for [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate is CCC(CCCC(OC(=O)NCCOC(=O)C(C)(C)CC)C(C)C)OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate?
The InChIKey is KXFXRGVZENGIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO6/c1-7-25(36-27(32)24-17-16-22-12-9-10-13-23(22)20-24)14-11-15-26(21(3)4)37-29(34)31-18-19-35-28(33)30(5,6)8-2/h9-10,12-13,16-17,20-21,25-26H,7-8,11,14-15,18-19H2,1-6H3,(H,31,34).
What are the key properties of [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate?
[7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate has a molecular weight of 513.68 g/mol, XLogP of 6.68, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 153429226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).