3,4,6-trimethyl-5-pentyloxan-2-ol

C13H26O2 — CID 59637157

IUPAC3,4,6-trimethyl-5-pentyloxan-2-ol
SMILESCCCCCC1C(C)OC(O)C(C)C1C
InChIInChI=1S/C13H26O2/c1-5-6-7-8-12-9(2)10(3)13(14)15-11(12)4/h9-14H,5-8H2,1-4H3
InChIKeyTVCQIWHKWNVLMI-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.19
Rot. Bonds4

About 3,4,6-trimethyl-5-pentyloxan-2-ol

3,4,6-trimethyl-5-pentyloxan-2-ol (PubChem CID 59637157) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3,4,6-trimethyl-5-pentyloxan-2-ol.

Molecular Properties

Compound Name3,4,6-trimethyl-5-pentyloxan-2-ol
PubChem CID59637157
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3,4,6-trimethyl-5-pentyloxan-2-ol
SMILESCCCCCC1C(C)OC(O)C(C)C1C
InChIInChI=1S/C13H26O2/c1-5-6-7-8-12-9(2)10(3)13(14)15-11(12)4/h9-14H,5-8H2,1-4H3
InChIKeyTVCQIWHKWNVLMI-UHFFFAOYSA-N
XLogP3.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,4,6-trimethyl-5-pentyloxan-2-ol?
The IUPAC name of 3,4,6-trimethyl-5-pentyloxan-2-ol (CID 59637157) is 3,4,6-trimethyl-5-pentyloxan-2-ol.
What is the SMILES notation for 3,4,6-trimethyl-5-pentyloxan-2-ol?
The canonical SMILES for 3,4,6-trimethyl-5-pentyloxan-2-ol is CCCCCC1C(C)OC(O)C(C)C1C.
What is the InChIKey of 3,4,6-trimethyl-5-pentyloxan-2-ol?
The InChIKey is TVCQIWHKWNVLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-6-7-8-12-9(2)10(3)13(14)15-11(12)4/h9-14H,5-8H2,1-4H3.
What are the key properties of 3,4,6-trimethyl-5-pentyloxan-2-ol?
3,4,6-trimethyl-5-pentyloxan-2-ol has a molecular weight of 214.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethyl-5-pentyloxan-2-ol is sourced from PubChem (CID 59637157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).