3,5,5-trimethyl-1-pentoxyhexane

C14H30O — CID 22002825

IUPAC3,5,5-trimethyl-1-pentoxyhexane
SMILESCCCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C14H30O/c1-6-7-8-10-15-11-9-13(2)12-14(3,4)5/h13H,6-12H2,1-5H3
InChIKeyNGIZRMPVPWLYJG-UHFFFAOYSA-N
MW214.39 g/mol
LogP4.66
Rot. Bonds8

About 3,5,5-trimethyl-1-pentoxyhexane

3,5,5-trimethyl-1-pentoxyhexane (PubChem CID 22002825) has the molecular formula C14H30O and a molecular weight of 214.39 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-pentoxyhexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-pentoxyhexane
PubChem CID22002825
Molecular FormulaC14H30O
Molecular Weight214.39 g/mol
Exact Mass214.23
IUPAC Name3,5,5-trimethyl-1-pentoxyhexane
SMILESCCCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C14H30O/c1-6-7-8-10-15-11-9-13(2)12-14(3,4)5/h13H,6-12H2,1-5H3
InChIKeyNGIZRMPVPWLYJG-UHFFFAOYSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.39
LogP ≤ 54.66
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 3,5,5-trimethyl-1-pentoxyhexane?
The IUPAC name of 3,5,5-trimethyl-1-pentoxyhexane (CID 22002825) is 3,5,5-trimethyl-1-pentoxyhexane.
What is the SMILES notation for 3,5,5-trimethyl-1-pentoxyhexane?
The canonical SMILES for 3,5,5-trimethyl-1-pentoxyhexane is CCCCCOCCC(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-pentoxyhexane?
The InChIKey is NGIZRMPVPWLYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O/c1-6-7-8-10-15-11-9-13(2)12-14(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-1-pentoxyhexane?
3,5,5-trimethyl-1-pentoxyhexane has a molecular weight of 214.39 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-pentoxyhexane is sourced from PubChem (CID 22002825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).