1-(3,5,5-trimethylhexoxy)dodecane

C21H44O — CID 19370001

IUPAC1-(3,5,5-trimethylhexoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C21H44O/c1-6-7-8-9-10-11-12-13-14-15-17-22-18-16-20(2)19-21(3,4)5/h20H,6-19H2,1-5H3
InChIKeyUHDZDFLPQCMVFN-UHFFFAOYSA-N
MW312.58 g/mol
LogP7.39
Rot. Bonds15

About 1-(3,5,5-trimethylhexoxy)dodecane

1-(3,5,5-trimethylhexoxy)dodecane (PubChem CID 19370001) has the molecular formula C21H44O and a molecular weight of 312.58 g/mol. Its IUPAC name is 1-(3,5,5-trimethylhexoxy)dodecane.

Molecular Properties

Compound Name1-(3,5,5-trimethylhexoxy)dodecane
PubChem CID19370001
Molecular FormulaC21H44O
Molecular Weight312.58 g/mol
Exact Mass312.34
IUPAC Name1-(3,5,5-trimethylhexoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C21H44O/c1-6-7-8-9-10-11-12-13-14-15-17-22-18-16-20(2)19-21(3,4)5/h20H,6-19H2,1-5H3
InChIKeyUHDZDFLPQCMVFN-UHFFFAOYSA-N
XLogP7.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 57.39
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-(3,5,5-trimethylhexoxy)dodecane?
The IUPAC name of 1-(3,5,5-trimethylhexoxy)dodecane (CID 19370001) is 1-(3,5,5-trimethylhexoxy)dodecane.
What is the SMILES notation for 1-(3,5,5-trimethylhexoxy)dodecane?
The canonical SMILES for 1-(3,5,5-trimethylhexoxy)dodecane is CCCCCCCCCCCCOCCC(C)CC(C)(C)C.
What is the InChIKey of 1-(3,5,5-trimethylhexoxy)dodecane?
The InChIKey is UHDZDFLPQCMVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O/c1-6-7-8-9-10-11-12-13-14-15-17-22-18-16-20(2)19-21(3,4)5/h20H,6-19H2,1-5H3.
What are the key properties of 1-(3,5,5-trimethylhexoxy)dodecane?
1-(3,5,5-trimethylhexoxy)dodecane has a molecular weight of 312.58 g/mol, XLogP of 7.39, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,5-trimethylhexoxy)dodecane is sourced from PubChem (CID 19370001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).