1,1,1,27,27,27-hexamethoxyheptacosane

C33H68O6 — CID 150189125

IUPAC1,1,1,27,27,27-hexamethoxyheptacosane
SMILESCOC(CCCCCCCCCCCCCCCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C33H68O6/c1-34-32(35-2,36-3)30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31-33(37-4,38-5)39-6/h7-31H2,1-6H3
InChIKeyFNBLINHJTIEOAK-UHFFFAOYSA-N
MW560.90 g/mol
LogP9.92
Rot. Bonds32

About 1,1,1,27,27,27-hexamethoxyheptacosane

1,1,1,27,27,27-hexamethoxyheptacosane (PubChem CID 150189125) has the molecular formula C33H68O6 and a molecular weight of 560.90 g/mol. Its IUPAC name is 1,1,1,27,27,27-hexamethoxyheptacosane.

Molecular Properties

Compound Name1,1,1,27,27,27-hexamethoxyheptacosane
PubChem CID150189125
Molecular FormulaC33H68O6
Molecular Weight560.90 g/mol
Exact Mass560.50
IUPAC Name1,1,1,27,27,27-hexamethoxyheptacosane
SMILESCOC(CCCCCCCCCCCCCCCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C33H68O6/c1-34-32(35-2,36-3)30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31-33(37-4,38-5)39-6/h7-31H2,1-6H3
InChIKeyFNBLINHJTIEOAK-UHFFFAOYSA-N
XLogP9.92
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 59.92
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

1-(2-Methoxypropan-2-ylperoxy)-1-methylperoxycyclododecane
CID 10925200
Hexadecane, 1,1-dimethoxy-
CID 76037
1,1,1-Trimethoxyoctane
CID 15643673
Pentadecane, 1,1-dimethoxy-
CID 11129449
Dicetyl carbonate
CID 15656974
Octadecane, 1,1-dimethoxy-
CID 551446
1,1-Dimethoxytetradecane
CID 13265409
Octadecane, 1,1'-(methylenebis(oxy))bis-
CID 170495
1,1,1-Trimethoxynonane
CID 249290
Tridecane, 7,7-dimethoxy-
CID 10933740
Octane, 1,1'-[methylenebis(oxy)]bis-
CID 11086913
Dimethoxy-eicosane
CID 13908559

Frequently Asked Questions

What is the IUPAC name of 1,1,1,27,27,27-hexamethoxyheptacosane?
The IUPAC name of 1,1,1,27,27,27-hexamethoxyheptacosane (CID 150189125) is 1,1,1,27,27,27-hexamethoxyheptacosane.
What is the SMILES notation for 1,1,1,27,27,27-hexamethoxyheptacosane?
The canonical SMILES for 1,1,1,27,27,27-hexamethoxyheptacosane is COC(CCCCCCCCCCCCCCCCCCCCCCCCCC(OC)(OC)OC)(OC)OC.
What is the InChIKey of 1,1,1,27,27,27-hexamethoxyheptacosane?
The InChIKey is FNBLINHJTIEOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O6/c1-34-32(35-2,36-3)30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31-33(37-4,38-5)39-6/h7-31H2,1-6H3.
What are the key properties of 1,1,1,27,27,27-hexamethoxyheptacosane?
1,1,1,27,27,27-hexamethoxyheptacosane has a molecular weight of 560.90 g/mol, XLogP of 9.92, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,27,27,27-hexamethoxyheptacosane is sourced from PubChem (CID 150189125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).