3,5,5-trimethyl-1-tridecoxyhexan-1-ol

C22H46O2 — CID 56994799

IUPAC3,5,5-trimethyl-1-tridecoxyhexan-1-ol
SMILESCCCCCCCCCCCCCOC(O)CC(C)CC(C)(C)C
InChIInChI=1S/C22H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)18-20(2)19-22(3,4)5/h20-21,23H,6-19H2,1-5H3
InChIKeyHYGPCBVKIUWVJH-UHFFFAOYSA-N
MW342.61 g/mol
LogP7.09
Rot. Bonds16

About 3,5,5-trimethyl-1-tridecoxyhexan-1-ol

3,5,5-trimethyl-1-tridecoxyhexan-1-ol (PubChem CID 56994799) has the molecular formula C22H46O2 and a molecular weight of 342.61 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-tridecoxyhexan-1-ol.

Molecular Properties

Compound Name3,5,5-trimethyl-1-tridecoxyhexan-1-ol
PubChem CID56994799
Molecular FormulaC22H46O2
Molecular Weight342.61 g/mol
Exact Mass342.35
IUPAC Name3,5,5-trimethyl-1-tridecoxyhexan-1-ol
SMILESCCCCCCCCCCCCCOC(O)CC(C)CC(C)(C)C
InChIInChI=1S/C22H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)18-20(2)19-22(3,4)5/h20-21,23H,6-19H2,1-5H3
InChIKeyHYGPCBVKIUWVJH-UHFFFAOYSA-N
XLogP7.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 57.09
H-Bond Donors ≤ 51
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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Related Compounds

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CID 74982247
1-Isobutoxyl-2-propyl-dodecanol
CID 129724065
2-Nonyl-5-propyl-1,3-dioxan-5-ylmethanol
CID 129744444
5-Propyl-2-undecyl-1,3-dioxan-5-ylmethanol
CID 129745145
1-Ethoxy-2-(1-methylcyclohexyl)ethanol
CID 134989395
8-(Decyloxy)-8-methoxy-2,6-dimethyloctan-2-ol
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CID 3085635
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CID 44151035

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-tridecoxyhexan-1-ol?
The IUPAC name of 3,5,5-trimethyl-1-tridecoxyhexan-1-ol (CID 56994799) is 3,5,5-trimethyl-1-tridecoxyhexan-1-ol.
What is the SMILES notation for 3,5,5-trimethyl-1-tridecoxyhexan-1-ol?
The canonical SMILES for 3,5,5-trimethyl-1-tridecoxyhexan-1-ol is CCCCCCCCCCCCCOC(O)CC(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-tridecoxyhexan-1-ol?
The InChIKey is HYGPCBVKIUWVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)18-20(2)19-22(3,4)5/h20-21,23H,6-19H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-1-tridecoxyhexan-1-ol?
3,5,5-trimethyl-1-tridecoxyhexan-1-ol has a molecular weight of 342.61 g/mol, XLogP of 7.09, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-tridecoxyhexan-1-ol is sourced from PubChem (CID 56994799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).