1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate

C36H50O4 — CID 159838531

IUPAC1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Cc1ccc2c(C)cccc2c1
InChIInChI=1S/C24H38O4.C12H12/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-9-6-7-12-10(2)4-3-5-11(12)8-9/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;3-8H,1-2H3
InChIKeyNOJRKOFRJWIEBT-UHFFFAOYSA-N
MW546.79 g/mol
LogP10.18
Rot. Bonds16

About 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate

1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate (PubChem CID 159838531) has the molecular formula C36H50O4 and a molecular weight of 546.79 g/mol. Its IUPAC name is 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate
PubChem CID159838531
Molecular FormulaC36H50O4
Molecular Weight546.79 g/mol
Exact Mass546.37
IUPAC Name1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Cc1ccc2c(C)cccc2c1
InChIInChI=1S/C24H38O4.C12H12/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-9-6-7-12-10(2)4-3-5-11(12)8-9/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;3-8H,1-2H3
InChIKeyNOJRKOFRJWIEBT-UHFFFAOYSA-N
XLogP10.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-methylbenzoate
CID 530568
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate?
The IUPAC name of 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate (CID 159838531) is 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate?
The canonical SMILES for 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Cc1ccc2c(C)cccc2c1.
What is the InChIKey of 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate?
The InChIKey is NOJRKOFRJWIEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C12H12/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-9-6-7-12-10(2)4-3-5-11(12)8-9/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;3-8H,1-2H3.
What are the key properties of 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate?
1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate has a molecular weight of 546.79 g/mol, XLogP of 10.18, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 159838531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).