2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate

C34H44O4 — CID 174516879

IUPAC2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(CCCCCCCC)cc1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C34H44O4/c1-3-5-7-9-11-13-18-27-23-24-30(33(35)37-25-16-12-10-8-6-4-2)31(26-27)34(36)38-32-22-17-20-28-19-14-15-21-29(28)32/h14-15,17,19-24,26H,3-13,16,18,25H2,1-2H3
InChIKeyYPBRLFHHYSWOJI-UHFFFAOYSA-N
MW516.72 g/mol
LogP9.48
Rot. Bonds17

About 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate

2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate (PubChem CID 174516879) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
PubChem CID174516879
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(CCCCCCCC)cc1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C34H44O4/c1-3-5-7-9-11-13-18-27-23-24-30(33(35)37-25-16-12-10-8-6-4-2)31(26-27)34(36)38-32-22-17-20-28-19-14-15-21-29(28)32/h14-15,17,19-24,26H,3-13,16,18,25H2,1-2H3
InChIKeyYPBRLFHHYSWOJI-UHFFFAOYSA-N
XLogP9.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
1H-indole;2-octoxycarbonyl-4-octylbenzoic acid
CID 175298414
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
naphthalen-1-yl pentyl carbonate
CID 175011067
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

Frequently Asked Questions

What is the IUPAC name of 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate (CID 174516879) is 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccc(CCCCCCCC)cc1C(=O)Oc1cccc2ccccc12.
What is the InChIKey of 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate?
The InChIKey is YPBRLFHHYSWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O4/c1-3-5-7-9-11-13-18-27-23-24-30(33(35)37-25-16-12-10-8-6-4-2)31(26-27)34(36)38-32-22-17-20-28-19-14-15-21-29(28)32/h14-15,17,19-24,26H,3-13,16,18,25H2,1-2H3.
What are the key properties of 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate?
2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate has a molecular weight of 516.72 g/mol, XLogP of 9.48, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 174516879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).