1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane

C33H68O6 — CID 151648189

IUPAC1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane
SMILESCCCC(CCC)(CCCCCCCCCC(OC)(OC)OC)CCCCCCCCCC(OC)(OC)OC
InChIInChI=1S/C33H68O6/c1-9-25-31(26-10-2,27-21-17-13-11-15-19-23-29-32(34-3,35-4)36-5)28-22-18-14-12-16-20-24-30-33(37-6,38-7)39-8/h9-30H2,1-8H3
InChIKeyQTYKLNMRJCPBMS-UHFFFAOYSA-N
MW560.90 g/mol
LogP9.78
Rot. Bonds30

About 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane

1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane (PubChem CID 151648189) has the molecular formula C33H68O6 and a molecular weight of 560.90 g/mol. Its IUPAC name is 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane.

Molecular Properties

Compound Name1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane
PubChem CID151648189
Molecular FormulaC33H68O6
Molecular Weight560.90 g/mol
Exact Mass560.50
IUPAC Name1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane
SMILESCCCC(CCC)(CCCCCCCCCC(OC)(OC)OC)CCCCCCCCCC(OC)(OC)OC
InChIInChI=1S/C33H68O6/c1-9-25-31(26-10-2,27-21-17-13-11-15-19-23-29-32(34-3,35-4)36-5)28-22-18-14-12-16-20-24-30-33(37-6,38-7)39-8/h9-30H2,1-8H3
InChIKeyQTYKLNMRJCPBMS-UHFFFAOYSA-N
XLogP9.78
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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1,1,1,27,27,27-hexamethoxyheptacosane
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1,1,1,25,25,25-hexamethoxypentacosane
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4,4,9,9-tetrapropyldodecane
CID 140610407
13-chloro-1,1,1-trimethoxytridecane
CID 150619368
CID 53438226
CID 53438226
1,1,1-trifluoro-11,11-dipropyltetradecane
CID 160800982
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
8-hexyl-8-pentylhexadecane
CID 521602
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CID 152650171

Frequently Asked Questions

What is the IUPAC name of 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane?
The IUPAC name of 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane (CID 151648189) is 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane.
What is the SMILES notation for 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane?
The canonical SMILES for 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane is CCCC(CCC)(CCCCCCCCCC(OC)(OC)OC)CCCCCCCCCC(OC)(OC)OC.
What is the InChIKey of 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane?
The InChIKey is QTYKLNMRJCPBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O6/c1-9-25-31(26-10-2,27-21-17-13-11-15-19-23-29-32(34-3,35-4)36-5)28-22-18-14-12-16-20-24-30-33(37-6,38-7)39-8/h9-30H2,1-8H3.
What are the key properties of 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane?
1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane has a molecular weight of 560.90 g/mol, XLogP of 9.78, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane is sourced from PubChem (CID 151648189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).