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

C20H42O — CID 86724837

IUPAC1-(3,5,5-trimethylhexoxy)undecane
SMILESCCCCCCCCCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C20H42O/c1-6-7-8-9-10-11-12-13-14-16-21-17-15-19(2)18-20(3,4)5/h19H,6-18H2,1-5H3
InChIKeyZXJWSZMKZRTSJH-UHFFFAOYSA-N
MW298.55 g/mol
LogP7.00
Rot. Bonds14

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

1-(3,5,5-trimethylhexoxy)undecane (PubChem CID 86724837) has the molecular formula C20H42O and a molecular weight of 298.55 g/mol. Its IUPAC name is 1-(3,5,5-trimethylhexoxy)undecane.

Molecular Properties

Compound Name1-(3,5,5-trimethylhexoxy)undecane
PubChem CID86724837
Molecular FormulaC20H42O
Molecular Weight298.55 g/mol
Exact Mass298.32
IUPAC Name1-(3,5,5-trimethylhexoxy)undecane
SMILESCCCCCCCCCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C20H42O/c1-6-7-8-9-10-11-12-13-14-16-21-17-15-19(2)18-20(3,4)5/h19H,6-18H2,1-5H3
InChIKeyZXJWSZMKZRTSJH-UHFFFAOYSA-N
XLogP7.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.55
LogP ≤ 57.00
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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Related Compounds

3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
CID 58682902
3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470332
4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine
CID 87914119
2,2,4-trimethylundecane
CID 57127021
2,2,4-trimethyltetradecane
CID 19913540
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673
hexane;2,2,4-trimethyloctane
CID 174278610
1-[2-(2,2-dimethylpropoxy)ethoxy]hexadecane
CID 175012315
3-methyl-1-(3-methylnonadecoxy)nonadecane
CID 88819988
3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121470294
2-(3,5,5-trimethylhexoxy)ethanol
CID 54373855
2-[2-[2-(3,5,5-trimethylhexoxy)ethoxy]ethoxy]ethanol
CID 545734

Frequently Asked Questions

What is the IUPAC name of 1-(3,5,5-trimethylhexoxy)undecane?
The IUPAC name of 1-(3,5,5-trimethylhexoxy)undecane (CID 86724837) is 1-(3,5,5-trimethylhexoxy)undecane.
What is the SMILES notation for 1-(3,5,5-trimethylhexoxy)undecane?
The canonical SMILES for 1-(3,5,5-trimethylhexoxy)undecane is CCCCCCCCCCCOCCC(C)CC(C)(C)C.
What is the InChIKey of 1-(3,5,5-trimethylhexoxy)undecane?
The InChIKey is ZXJWSZMKZRTSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O/c1-6-7-8-9-10-11-12-13-14-16-21-17-15-19(2)18-20(3,4)5/h19H,6-18H2,1-5H3.
What are the key properties of 1-(3,5,5-trimethylhexoxy)undecane?
1-(3,5,5-trimethylhexoxy)undecane has a molecular weight of 298.55 g/mol, XLogP of 7.00, 14 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)undecane is sourced from PubChem (CID 86724837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).