1,1,1,25,25,25-hexamethoxypentacosane

C31H64O6 — CID 151063523

IUPAC1,1,1,25,25,25-hexamethoxypentacosane
SMILESCOC(CCCCCCCCCCCCCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C31H64O6/c1-32-30(33-2,34-3)28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31(35-4,36-5)37-6/h7-29H2,1-6H3
InChIKeyMGQXBPGEADQFJO-UHFFFAOYSA-N
MW532.85 g/mol
LogP9.14
Rot. Bonds30

About 1,1,1,25,25,25-hexamethoxypentacosane

1,1,1,25,25,25-hexamethoxypentacosane (PubChem CID 151063523) has the molecular formula C31H64O6 and a molecular weight of 532.85 g/mol. Its IUPAC name is 1,1,1,25,25,25-hexamethoxypentacosane.

Molecular Properties

Compound Name1,1,1,25,25,25-hexamethoxypentacosane
PubChem CID151063523
Molecular FormulaC31H64O6
Molecular Weight532.85 g/mol
Exact Mass532.47
IUPAC Name1,1,1,25,25,25-hexamethoxypentacosane
SMILESCOC(CCCCCCCCCCCCCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C31H64O6/c1-32-30(33-2,34-3)28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31(35-4,36-5)37-6/h7-29H2,1-6H3
InChIKeyMGQXBPGEADQFJO-UHFFFAOYSA-N
XLogP9.14
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 59.14
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-trimethoxytridecane
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1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine
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N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine
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ethene;10-ethoxy-1,1,1-trimethoxydecane
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CID 162247771

Frequently Asked Questions

What is the IUPAC name of 1,1,1,25,25,25-hexamethoxypentacosane?
The IUPAC name of 1,1,1,25,25,25-hexamethoxypentacosane (CID 151063523) is 1,1,1,25,25,25-hexamethoxypentacosane.
What is the SMILES notation for 1,1,1,25,25,25-hexamethoxypentacosane?
The canonical SMILES for 1,1,1,25,25,25-hexamethoxypentacosane is COC(CCCCCCCCCCCCCCCCCCCCCCCC(OC)(OC)OC)(OC)OC.
What is the InChIKey of 1,1,1,25,25,25-hexamethoxypentacosane?
The InChIKey is MGQXBPGEADQFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64O6/c1-32-30(33-2,34-3)28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31(35-4,36-5)37-6/h7-29H2,1-6H3.
What are the key properties of 1,1,1,25,25,25-hexamethoxypentacosane?
1,1,1,25,25,25-hexamethoxypentacosane has a molecular weight of 532.85 g/mol, XLogP of 9.14, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,25,25,25-hexamethoxypentacosane is sourced from PubChem (CID 151063523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).