dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol

C34H46O5 — CID 174622604

IUPACdioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Oc1cccc2ccccc12
InChIInChI=1S/C24H38O4.C10H8O/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;11-10-7-3-5-8-4-1-2-6-9(8)10/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-7,11H
InChIKeyLKLFTGSESQLOBW-UHFFFAOYSA-N
MW534.74 g/mol
LogP9.27
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol

dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol (PubChem CID 174622604) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
PubChem CID174622604
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Namedioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Oc1cccc2ccccc12
InChIInChI=1S/C24H38O4.C10H8O/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;11-10-7-3-5-8-4-1-2-6-9(8)10/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-7,11H
InChIKeyLKLFTGSESQLOBW-UHFFFAOYSA-N
XLogP9.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;dodecyl naphthalene-1-carboxylate
CID 172795658
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
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol (CID 174622604) is dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Oc1cccc2ccccc12.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol?
The InChIKey is LKLFTGSESQLOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C10H8O/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;11-10-7-3-5-8-4-1-2-6-9(8)10/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-7,11H.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol?
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol has a molecular weight of 534.74 g/mol, XLogP of 9.27, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol is sourced from PubChem (CID 174622604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).