dodecyl 2-dodecoxybenzoate

C31H54O3 — CID 57240468

IUPACdodecyl 2-dodecoxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1OCCCCCCCCCCCC
InChIInChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-23-27-33-30-26-22-21-25-29(30)31(32)34-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3
InChIKeyGRHIKRZCRPMIOB-UHFFFAOYSA-N
MW474.77 g/mol
LogP10.06
Rot. Bonds24

About dodecyl 2-dodecoxybenzoate

dodecyl 2-dodecoxybenzoate (PubChem CID 57240468) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is dodecyl 2-dodecoxybenzoate.

Molecular Properties

Compound Namedodecyl 2-dodecoxybenzoate
PubChem CID57240468
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Namedodecyl 2-dodecoxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1OCCCCCCCCCCCC
InChIInChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-23-27-33-30-26-22-21-25-29(30)31(32)34-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3
InChIKeyGRHIKRZCRPMIOB-UHFFFAOYSA-N
XLogP10.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 510.06
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

hexyl 2-hexoxybenzoate
CID 86163108
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
pentyl 2-propoxybenzoate
CID 70564677
decyl 2-aminooxybenzoate
CID 21423599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-dodecoxybenzoate?
The IUPAC name of dodecyl 2-dodecoxybenzoate (CID 57240468) is dodecyl 2-dodecoxybenzoate.
What is the SMILES notation for dodecyl 2-dodecoxybenzoate?
The canonical SMILES for dodecyl 2-dodecoxybenzoate is CCCCCCCCCCCCOC(=O)c1ccccc1OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-dodecoxybenzoate?
The InChIKey is GRHIKRZCRPMIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-23-27-33-30-26-22-21-25-29(30)31(32)34-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3.
What are the key properties of dodecyl 2-dodecoxybenzoate?
dodecyl 2-dodecoxybenzoate has a molecular weight of 474.77 g/mol, XLogP of 10.06, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-dodecoxybenzoate is sourced from PubChem (CID 57240468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).