methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate

C26H38O3 — CID 118870340

IUPACmethyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1c(OCCCCCCCCCCCC(C)C)ccc2ccccc12
InChIInChI=1S/C26H38O3/c1-21(2)15-11-9-7-5-4-6-8-10-14-20-29-24-19-18-22-16-12-13-17-23(22)25(24)26(27)28-3/h12-13,16-19,21H,4-11,14-15,20H2,1-3H3
InChIKeyHGQKDVGGIQBRPQ-UHFFFAOYSA-N
MW398.59 g/mol
LogP7.56
Rot. Bonds14

About methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate

methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate (PubChem CID 118870340) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate
PubChem CID118870340
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Namemethyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1c(OCCCCCCCCCCCC(C)C)ccc2ccccc12
InChIInChI=1S/C26H38O3/c1-21(2)15-11-9-7-5-4-6-8-10-14-20-29-24-19-18-22-16-12-13-17-23(22)25(24)26(27)28-3/h12-13,16-19,21H,4-11,14-15,20H2,1-3H3
InChIKeyHGQKDVGGIQBRPQ-UHFFFAOYSA-N
XLogP7.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.56
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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Related Compounds

methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate
CID 118870402
methyl 2-prop-2-enoxynaphthalene-1-carboxylate
CID 118875774
methyl 2-(2,3-dimethylbut-2-enoxy)naphthalene-1-carboxylate
CID 102438824
methyl 2-(2-methylpropyl)naphthalene-1-carboxylate
CID 141020633
7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate
CID 118875808
7-methyloctyl 2-methoxy-6-propoxybenzoate
CID 118870387
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
1-(4-methylpentoxy)naphthalene
CID 83168126
propan-2-yl 2-(16-methylheptadecoxy)benzoate
CID 139715395
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689

Frequently Asked Questions

What is the IUPAC name of methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate?
The IUPAC name of methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate (CID 118870340) is methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate?
The canonical SMILES for methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate is COC(=O)c1c(OCCCCCCCCCCCC(C)C)ccc2ccccc12.
What is the InChIKey of methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate?
The InChIKey is HGQKDVGGIQBRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3/c1-21(2)15-11-9-7-5-4-6-8-10-14-20-29-24-19-18-22-16-12-13-17-23(22)25(24)26(27)28-3/h12-13,16-19,21H,4-11,14-15,20H2,1-3H3.
What are the key properties of methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate?
methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate has a molecular weight of 398.59 g/mol, XLogP of 7.56, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate is sourced from PubChem (CID 118870340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).