(5-hydroxy-6-methyloctyl) acetate

C11H22O3 — CID 15812214

IUPAC(5-hydroxy-6-methyloctyl) acetate
SMILESCCC(C)C(O)CCCCOC(C)=O
InChIInChI=1S/C11H22O3/c1-4-9(2)11(13)7-5-6-8-14-10(3)12/h9,11,13H,4-8H2,1-3H3
InChIKeyQBTVJXDUWUYYHF-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds7

About (5-hydroxy-6-methyloctyl) acetate

(5-hydroxy-6-methyloctyl) acetate (PubChem CID 15812214) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is (5-hydroxy-6-methyloctyl) acetate.

Molecular Properties

Compound Name(5-hydroxy-6-methyloctyl) acetate
PubChem CID15812214
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name(5-hydroxy-6-methyloctyl) acetate
SMILESCCC(C)C(O)CCCCOC(C)=O
InChIInChI=1S/C11H22O3/c1-4-9(2)11(13)7-5-6-8-14-10(3)12/h9,11,13H,4-8H2,1-3H3
InChIKeyQBTVJXDUWUYYHF-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5-hydroxy-6-methyloctyl) acetate?
The IUPAC name of (5-hydroxy-6-methyloctyl) acetate (CID 15812214) is (5-hydroxy-6-methyloctyl) acetate.
What is the SMILES notation for (5-hydroxy-6-methyloctyl) acetate?
The canonical SMILES for (5-hydroxy-6-methyloctyl) acetate is CCC(C)C(O)CCCCOC(C)=O.
What is the InChIKey of (5-hydroxy-6-methyloctyl) acetate?
The InChIKey is QBTVJXDUWUYYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-9(2)11(13)7-5-6-8-14-10(3)12/h9,11,13H,4-8H2,1-3H3.
What are the key properties of (5-hydroxy-6-methyloctyl) acetate?
(5-hydroxy-6-methyloctyl) acetate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-6-methyloctyl) acetate is sourced from PubChem (CID 15812214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).