11-(2-decyltetradecoxymethyl)tricosane

C48H98O — CID 22269547

IUPAC11-(2-decyltetradecoxymethyl)tricosane
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C48H98O/c1-5-9-13-17-21-25-27-31-35-39-43-47(41-37-33-29-23-19-15-11-7-3)45-49-46-48(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3
InChIKeyGQQNRZHWHWHOLI-UHFFFAOYSA-N
MW691.31 g/mol
LogP17.92
Rot. Bonds44

About 11-(2-decyltetradecoxymethyl)tricosane

11-(2-decyltetradecoxymethyl)tricosane (PubChem CID 22269547) has the molecular formula C48H98O and a molecular weight of 691.31 g/mol. Its IUPAC name is 11-(2-decyltetradecoxymethyl)tricosane.

Molecular Properties

Compound Name11-(2-decyltetradecoxymethyl)tricosane
PubChem CID22269547
Molecular FormulaC48H98O
Molecular Weight691.31 g/mol
Exact Mass690.76
IUPAC Name11-(2-decyltetradecoxymethyl)tricosane
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C48H98O/c1-5-9-13-17-21-25-27-31-35-39-43-47(41-37-33-29-23-19-15-11-7-3)45-49-46-48(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3
InChIKeyGQQNRZHWHWHOLI-UHFFFAOYSA-N
XLogP17.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds44
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.31
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2-decyltetradecoxymethyl)tricosane?
The IUPAC name of 11-(2-decyltetradecoxymethyl)tricosane (CID 22269547) is 11-(2-decyltetradecoxymethyl)tricosane.
What is the SMILES notation for 11-(2-decyltetradecoxymethyl)tricosane?
The canonical SMILES for 11-(2-decyltetradecoxymethyl)tricosane is CCCCCCCCCCCCC(CCCCCCCCCC)COCC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 11-(2-decyltetradecoxymethyl)tricosane?
The InChIKey is GQQNRZHWHWHOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H98O/c1-5-9-13-17-21-25-27-31-35-39-43-47(41-37-33-29-23-19-15-11-7-3)45-49-46-48(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3.
What are the key properties of 11-(2-decyltetradecoxymethyl)tricosane?
11-(2-decyltetradecoxymethyl)tricosane has a molecular weight of 691.31 g/mol, XLogP of 17.92, 44 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-decyltetradecoxymethyl)tricosane is sourced from PubChem (CID 22269547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).