3,5,5-trimethyl-1-propoxyhexane

C12H26O — CID 22002812

IUPAC3,5,5-trimethyl-1-propoxyhexane
SMILESCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C12H26O/c1-6-8-13-9-7-11(2)10-12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyQORAOTDTVMBCNM-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.88
Rot. Bonds6

About 3,5,5-trimethyl-1-propoxyhexane

3,5,5-trimethyl-1-propoxyhexane (PubChem CID 22002812) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-propoxyhexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-propoxyhexane
PubChem CID22002812
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name3,5,5-trimethyl-1-propoxyhexane
SMILESCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C12H26O/c1-6-8-13-9-7-11(2)10-12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyQORAOTDTVMBCNM-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.88
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-propoxyhexane?
The IUPAC name of 3,5,5-trimethyl-1-propoxyhexane (CID 22002812) is 3,5,5-trimethyl-1-propoxyhexane.
What is the SMILES notation for 3,5,5-trimethyl-1-propoxyhexane?
The canonical SMILES for 3,5,5-trimethyl-1-propoxyhexane is CCCOCCC(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-propoxyhexane?
The InChIKey is QORAOTDTVMBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-6-8-13-9-7-11(2)10-12(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-1-propoxyhexane?
3,5,5-trimethyl-1-propoxyhexane has a molecular weight of 186.34 g/mol, XLogP of 3.88, 6 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-propoxyhexane is sourced from PubChem (CID 22002812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).