(3-hydroxy-5-methyl-2-methylidenehexyl) acetate

C10H18O3 — CID 89197182

IUPAC(3-hydroxy-5-methyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)C(O)CC(C)C
InChIInChI=1S/C10H18O3/c1-7(2)5-10(12)8(3)6-13-9(4)11/h7,10,12H,3,5-6H2,1-2,4H3
InChIKeyZVRNRQLRARRTTA-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds5

About (3-hydroxy-5-methyl-2-methylidenehexyl) acetate

(3-hydroxy-5-methyl-2-methylidenehexyl) acetate (PubChem CID 89197182) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3-hydroxy-5-methyl-2-methylidenehexyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-5-methyl-2-methylidenehexyl) acetate
PubChem CID89197182
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3-hydroxy-5-methyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)C(O)CC(C)C
InChIInChI=1S/C10H18O3/c1-7(2)5-10(12)8(3)6-13-9(4)11/h7,10,12H,3,5-6H2,1-2,4H3
InChIKeyZVRNRQLRARRTTA-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methyl-2-methylidenehexyl) acetate?
The IUPAC name of (3-hydroxy-5-methyl-2-methylidenehexyl) acetate (CID 89197182) is (3-hydroxy-5-methyl-2-methylidenehexyl) acetate.
What is the SMILES notation for (3-hydroxy-5-methyl-2-methylidenehexyl) acetate?
The canonical SMILES for (3-hydroxy-5-methyl-2-methylidenehexyl) acetate is C=C(COC(C)=O)C(O)CC(C)C.
What is the InChIKey of (3-hydroxy-5-methyl-2-methylidenehexyl) acetate?
The InChIKey is ZVRNRQLRARRTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)5-10(12)8(3)6-13-9(4)11/h7,10,12H,3,5-6H2,1-2,4H3.
What are the key properties of (3-hydroxy-5-methyl-2-methylidenehexyl) acetate?
(3-hydroxy-5-methyl-2-methylidenehexyl) acetate has a molecular weight of 186.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methyl-2-methylidenehexyl) acetate is sourced from PubChem (CID 89197182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).