1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane

C31H63IO2 — CID 172545369

IUPAC1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane
SMILESCCCCCCCCCCOCOCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)I
InChIInChI=1S/C31H63IO2/c1-8-9-10-11-12-13-14-15-18-33-25-34-19-16-17-26(2)20-27(3)21-28(4)22-29(5)23-30(6)24-31(7)32/h26-31H,8-25H2,1-7H3
InChIKeyZGBBNESEPHZZDT-UHFFFAOYSA-N
MW594.75 g/mol
LogP10.85
Rot. Bonds25

About 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane

1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane (PubChem CID 172545369) has the molecular formula C31H63IO2 and a molecular weight of 594.75 g/mol. Its IUPAC name is 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane.

Molecular Properties

Compound Name1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane
PubChem CID172545369
Molecular FormulaC31H63IO2
Molecular Weight594.75 g/mol
Exact Mass594.39
IUPAC Name1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane
SMILESCCCCCCCCCCOCOCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)I
InChIInChI=1S/C31H63IO2/c1-8-9-10-11-12-13-14-15-18-33-25-34-19-16-17-26(2)20-27(3)21-28(4)22-29(5)23-30(6)24-31(7)32/h26-31H,8-25H2,1-7H3
InChIKeyZGBBNESEPHZZDT-UHFFFAOYSA-N
XLogP10.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane
CID 172545087
4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecan-2-ol
CID 172545315
4,6-dimethyl-9-(nonoxymethoxy)nonan-2-ol
CID 172545168
1-(4-iodopentoxymethoxy)decane
CID 172535184
4,6-dimethyl-9-(pentoxymethoxy)nonan-2-ol
CID 172545297
1-[(6-chloro-4-methylheptoxy)methoxy]nonane
CID 172535231
1-(4-methylheptoxymethoxy)octane
CID 172535111
15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane
CID 176549135
9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
CID 176549055
magnesium;1-(heptoxymethoxy)-4-methylheptane;iodide
CID 172535246
1-(butoxymethoxy)-8-chloro-4,6-dimethylnonane
CID 172545343
magnesium;4-methyl-1-(pentoxymethoxy)heptane;iodide
CID 172535093

Frequently Asked Questions

What is the IUPAC name of 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane?
The IUPAC name of 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane (CID 172545369) is 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane.
What is the SMILES notation for 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane?
The canonical SMILES for 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane is CCCCCCCCCCOCOCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)I.
What is the InChIKey of 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane?
The InChIKey is ZGBBNESEPHZZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63IO2/c1-8-9-10-11-12-13-14-15-18-33-25-34-19-16-17-26(2)20-27(3)21-28(4)22-29(5)23-30(6)24-31(7)32/h26-31H,8-25H2,1-7H3.
What are the key properties of 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane?
1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane has a molecular weight of 594.75 g/mol, XLogP of 10.85, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane is sourced from PubChem (CID 172545369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).