11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane

C55H112O2 — CID 162425524

IUPAC11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(OCC(CCCCCCCCCC)CCCCCCCCCCCC)C(C)CCCC
InChIInChI=1S/C55H112O2/c1-7-12-17-21-25-29-31-35-39-43-48-53(46-41-37-33-27-23-19-14-9-3)50-56-55(52(6)45-16-11-5)57-51-54(47-42-38-34-28-24-20-15-10-4)49-44-40-36-32-30-26-22-18-13-8-2/h52-55H,7-51H2,1-6H3
InChIKeyQKCIHASVWIFWOP-UHFFFAOYSA-N
MW805.50 g/mol
LogP20.09
Rot. Bonds50

About 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane

11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane (PubChem CID 162425524) has the molecular formula C55H112O2 and a molecular weight of 805.50 g/mol. Its IUPAC name is 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane.

Molecular Properties

Compound Name11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane
PubChem CID162425524
Molecular FormulaC55H112O2
Molecular Weight805.50 g/mol
Exact Mass804.87
IUPAC Name11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(OCC(CCCCCCCCCC)CCCCCCCCCCCC)C(C)CCCC
InChIInChI=1S/C55H112O2/c1-7-12-17-21-25-29-31-35-39-43-48-53(46-41-37-33-27-23-19-14-9-3)50-56-55(52(6)45-16-11-5)57-51-54(47-42-38-34-28-24-20-15-10-4)49-44-40-36-32-30-26-22-18-13-8-2/h52-55H,7-51H2,1-6H3
InChIKeyQKCIHASVWIFWOP-UHFFFAOYSA-N
XLogP20.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.50
LogP ≤ 520.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-hexyldecoxy)ethanol
CID 21270603
9-(1-ethoxyethoxymethyl)nonadecane
CID 88960911
11-[[1-(2-decyltetradecoxy)-3-methylbutoxy]methyl]tricosane
CID 162425536
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
11,12-dimethyltricosane
CID 173430605
6-butylhenicosane
CID 91802566
16-butylhentriacontane
CID 91509035
11,12-dimethyloctacosane
CID 23345853
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619

Frequently Asked Questions

What is the IUPAC name of 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane?
The IUPAC name of 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane (CID 162425524) is 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane.
What is the SMILES notation for 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane?
The canonical SMILES for 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane is CCCCCCCCCCCCC(CCCCCCCCCC)COC(OCC(CCCCCCCCCC)CCCCCCCCCCCC)C(C)CCCC.
What is the InChIKey of 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane?
The InChIKey is QKCIHASVWIFWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H112O2/c1-7-12-17-21-25-29-31-35-39-43-48-53(46-41-37-33-27-23-19-14-9-3)50-56-55(52(6)45-16-11-5)57-51-54(47-42-38-34-28-24-20-15-10-4)49-44-40-36-32-30-26-22-18-13-8-2/h52-55H,7-51H2,1-6H3.
What are the key properties of 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane?
11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane has a molecular weight of 805.50 g/mol, XLogP of 20.09, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[1-(2-decyltetradecoxy)-2-methylhexoxy]methyl]tricosane is sourced from PubChem (CID 162425524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).