methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate

C25H36O3 — CID 118870402

IUPACmethyl 2-tridecan-2-yloxynaphthalene-1-carboxylate
SMILESCCCCCCCCCCCC(C)Oc1ccc2ccccc2c1C(=O)OC
InChIInChI=1S/C25H36O3/c1-4-5-6-7-8-9-10-11-12-15-20(2)28-23-19-18-21-16-13-14-17-22(21)24(23)25(26)27-3/h13-14,16-20H,4-12,15H2,1-3H3
InChIKeyRFXHAGJUAURYLX-UHFFFAOYSA-N
MW384.56 g/mol
LogP7.31
Rot. Bonds13

About methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate

methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate (PubChem CID 118870402) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-tridecan-2-yloxynaphthalene-1-carboxylate
PubChem CID118870402
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Namemethyl 2-tridecan-2-yloxynaphthalene-1-carboxylate
SMILESCCCCCCCCCCCC(C)Oc1ccc2ccccc2c1C(=O)OC
InChIInChI=1S/C25H36O3/c1-4-5-6-7-8-9-10-11-12-15-20(2)28-23-19-18-21-16-13-14-17-22(21)24(23)25(26)27-3/h13-14,16-20H,4-12,15H2,1-3H3
InChIKeyRFXHAGJUAURYLX-UHFFFAOYSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-tridecan-2-yloxynaphthalene-1-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

methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate
CID 118870340
2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene
CID 91806071
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
CID 175055883
octan-2-yl naphthalene-1-carboxylate
CID 152706157
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-octan-2-yloxybenzoyl chloride
CID 76502840
2-[(2S)-octan-2-yl]oxybenzoyl chloride
CID 57274426
methyl 2-(2-methylpropyl)naphthalene-1-carboxylate
CID 141020633
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
methyl 2-prop-2-enoxynaphthalene-1-carboxylate
CID 118875774
1-(2-methoxynaphthalen-1-yl)-2-propylpentan-1-one
CID 146007288

Frequently Asked Questions

What is the IUPAC name of methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate?
The IUPAC name of methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate (CID 118870402) is methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate?
The canonical SMILES for methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate is CCCCCCCCCCCC(C)Oc1ccc2ccccc2c1C(=O)OC.
What is the InChIKey of methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate?
The InChIKey is RFXHAGJUAURYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-4-5-6-7-8-9-10-11-12-15-20(2)28-23-19-18-21-16-13-14-17-22(21)24(23)25(26)27-3/h13-14,16-20H,4-12,15H2,1-3H3.
What are the key properties of methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate?
methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate has a molecular weight of 384.56 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate is sourced from PubChem (CID 118870402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).