1-(3,3-dimethylnonoxy)-3,3-dimethylnonane

C22H46O — CID 174611784

IUPAC1-(3,3-dimethylnonoxy)-3,3-dimethylnonane
SMILESCCCCCCC(C)(C)CCOCCC(C)(C)CCCCCC
InChIInChI=1S/C22H46O/c1-7-9-11-13-15-21(3,4)17-19-23-20-18-22(5,6)16-14-12-10-8-2/h7-20H2,1-6H3
InChIKeyZCPAMDHIDIIARV-UHFFFAOYSA-N
MW326.61 g/mol
LogP7.78
Rot. Bonds16

About 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane

1-(3,3-dimethylnonoxy)-3,3-dimethylnonane (PubChem CID 174611784) has the molecular formula C22H46O and a molecular weight of 326.61 g/mol. Its IUPAC name is 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane.

Molecular Properties

Compound Name1-(3,3-dimethylnonoxy)-3,3-dimethylnonane
PubChem CID174611784
Molecular FormulaC22H46O
Molecular Weight326.61 g/mol
Exact Mass326.35
IUPAC Name1-(3,3-dimethylnonoxy)-3,3-dimethylnonane
SMILESCCCCCCC(C)(C)CCOCCC(C)(C)CCCCCC
InChIInChI=1S/C22H46O/c1-7-9-11-13-15-21(3,4)17-19-23-20-18-22(5,6)16-14-12-10-8-2/h7-20H2,1-6H3
InChIKeyZCPAMDHIDIIARV-UHFFFAOYSA-N
XLogP7.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.61
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane?
The IUPAC name of 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane (CID 174611784) is 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane.
What is the SMILES notation for 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane?
The canonical SMILES for 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane is CCCCCCC(C)(C)CCOCCC(C)(C)CCCCCC.
What is the InChIKey of 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane?
The InChIKey is ZCPAMDHIDIIARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O/c1-7-9-11-13-15-21(3,4)17-19-23-20-18-22(5,6)16-14-12-10-8-2/h7-20H2,1-6H3.
What are the key properties of 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane?
1-(3,3-dimethylnonoxy)-3,3-dimethylnonane has a molecular weight of 326.61 g/mol, XLogP of 7.78, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylnonoxy)-3,3-dimethylnonane is sourced from PubChem (CID 174611784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).