7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate

C22H30O3 — CID 118875808

IUPAC7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate
SMILESCOc1ccc2cc(C)ccc2c1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C22H30O3/c1-16(2)9-7-5-6-8-14-25-22(23)21-19-12-10-17(3)15-18(19)11-13-20(21)24-4/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyYKQOXMPAORHHDH-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.92
Rot. Bonds9

About 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate

7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate (PubChem CID 118875808) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate.

Molecular Properties

Compound Name7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate
PubChem CID118875808
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate
SMILESCOc1ccc2cc(C)ccc2c1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C22H30O3/c1-16(2)9-7-5-6-8-14-25-22(23)21-19-12-10-17(3)15-18(19)11-13-20(21)24-4/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyYKQOXMPAORHHDH-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.92
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

7-methyloctyl 2-methoxy-6-propoxybenzoate
CID 118870387
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate
CID 118870340
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
14-methylpentadecyl benzoate
CID 141181298
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate
CID 159838531
tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate
CID 139854996
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174325049

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate?
The IUPAC name of 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate (CID 118875808) is 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate.
What is the SMILES notation for 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate?
The canonical SMILES for 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate is COc1ccc2cc(C)ccc2c1C(=O)OCCCCCCC(C)C.
What is the InChIKey of 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate?
The InChIKey is YKQOXMPAORHHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-16(2)9-7-5-6-8-14-25-22(23)21-19-12-10-17(3)15-18(19)11-13-20(21)24-4/h10-13,15-16H,5-9,14H2,1-4H3.
What are the key properties of 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate?
7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate is sourced from PubChem (CID 118875808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).