1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane

C25H52O2 — CID 22320843

IUPAC1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane
SMILESCC(C)CCCCCCCOC(OCCCCCCCC(C)C)C(C)(C)C
InChIInChI=1S/C25H52O2/c1-22(2)18-14-10-8-12-16-20-26-24(25(5,6)7)27-21-17-13-9-11-15-19-23(3)4/h22-24H,8-21H2,1-7H3
InChIKeyVHZKPHDZLMWVKG-UHFFFAOYSA-N
MW384.69 g/mol
LogP8.39
Rot. Bonds18

About 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane

1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane (PubChem CID 22320843) has the molecular formula C25H52O2 and a molecular weight of 384.69 g/mol. Its IUPAC name is 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane.

Molecular Properties

Compound Name1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane
PubChem CID22320843
Molecular FormulaC25H52O2
Molecular Weight384.69 g/mol
Exact Mass384.40
IUPAC Name1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane
SMILESCC(C)CCCCCCCOC(OCCCCCCCC(C)C)C(C)(C)C
InChIInChI=1S/C25H52O2/c1-22(2)18-14-10-8-12-16-20-26-24(25(5,6)7)27-21-17-13-9-11-15-19-23(3)4/h22-24H,8-21H2,1-7H3
InChIKeyVHZKPHDZLMWVKG-UHFFFAOYSA-N
XLogP8.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 58.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane?
The IUPAC name of 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane (CID 22320843) is 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane.
What is the SMILES notation for 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane?
The canonical SMILES for 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane is CC(C)CCCCCCCOC(OCCCCCCCC(C)C)C(C)(C)C.
What is the InChIKey of 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane?
The InChIKey is VHZKPHDZLMWVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2/c1-22(2)18-14-10-8-12-16-20-26-24(25(5,6)7)27-21-17-13-9-11-15-19-23(3)4/h22-24H,8-21H2,1-7H3.
What are the key properties of 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane?
1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane has a molecular weight of 384.69 g/mol, XLogP of 8.39, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-1-(8-methylnonoxy)propoxy]-8-methylnonane is sourced from PubChem (CID 22320843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).