(3-hydroxy-5-methoxy-2-methylpentyl) acetate

C9H18O4 — CID 174394397

IUPAC(3-hydroxy-5-methoxy-2-methylpentyl) acetate
SMILESCOCCC(O)C(C)COC(C)=O
InChIInChI=1S/C9H18O4/c1-7(6-13-8(2)10)9(11)4-5-12-3/h7,9,11H,4-6H2,1-3H3
InChIKeyVQUBIGTVNPEGNY-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.58
Rot. Bonds6

About (3-hydroxy-5-methoxy-2-methylpentyl) acetate

(3-hydroxy-5-methoxy-2-methylpentyl) acetate (PubChem CID 174394397) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3-hydroxy-5-methoxy-2-methylpentyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-5-methoxy-2-methylpentyl) acetate
PubChem CID174394397
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(3-hydroxy-5-methoxy-2-methylpentyl) acetate
SMILESCOCCC(O)C(C)COC(C)=O
InChIInChI=1S/C9H18O4/c1-7(6-13-8(2)10)9(11)4-5-12-3/h7,9,11H,4-6H2,1-3H3
InChIKeyVQUBIGTVNPEGNY-UHFFFAOYSA-N
XLogP0.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methoxy-2-methylpentyl) acetate?
The IUPAC name of (3-hydroxy-5-methoxy-2-methylpentyl) acetate (CID 174394397) is (3-hydroxy-5-methoxy-2-methylpentyl) acetate.
What is the SMILES notation for (3-hydroxy-5-methoxy-2-methylpentyl) acetate?
The canonical SMILES for (3-hydroxy-5-methoxy-2-methylpentyl) acetate is COCCC(O)C(C)COC(C)=O.
What is the InChIKey of (3-hydroxy-5-methoxy-2-methylpentyl) acetate?
The InChIKey is VQUBIGTVNPEGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-7(6-13-8(2)10)9(11)4-5-12-3/h7,9,11H,4-6H2,1-3H3.
What are the key properties of (3-hydroxy-5-methoxy-2-methylpentyl) acetate?
(3-hydroxy-5-methoxy-2-methylpentyl) acetate has a molecular weight of 190.24 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methoxy-2-methylpentyl) acetate is sourced from PubChem (CID 174394397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).