(4-methoxy-2-methylpentyl) acetate

C9H18O3 — CID 150259275

IUPAC(4-methoxy-2-methylpentyl) acetate
SMILESCOC(C)CC(C)COC(C)=O
InChIInChI=1S/C9H18O3/c1-7(5-8(2)11-4)6-12-9(3)10/h7-8H,5-6H2,1-4H3
InChIKeyGBEXOIYUWPENTF-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.61
Rot. Bonds5

About (4-methoxy-2-methylpentyl) acetate

(4-methoxy-2-methylpentyl) acetate (PubChem CID 150259275) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (4-methoxy-2-methylpentyl) acetate.

Molecular Properties

Compound Name(4-methoxy-2-methylpentyl) acetate
PubChem CID150259275
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(4-methoxy-2-methylpentyl) acetate
SMILESCOC(C)CC(C)COC(C)=O
InChIInChI=1S/C9H18O3/c1-7(5-8(2)11-4)6-12-9(3)10/h7-8H,5-6H2,1-4H3
InChIKeyGBEXOIYUWPENTF-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-2-pentyl acetate
CID 7959
1-Pentanol, 2-methyl-, 1-acetate
CID 24625
4-Methylpentyl isovalerate
CID 71587815
Isohexyl Neopentanoate
CID 546056
4-Heptanol, 2,6-dimethyl-, 4-acetate
CID 82493
Pentan-2-yl 3-methylbutanoate
CID 529497
6-Methyl-3-heptyl acetate
CID 21572653
3-Methylpentyl acetate
CID 3015816
2-Pentyl 2-methylpentanoate
CID 57090934
1,3-Dimethylbutyl butyrate
CID 219361
2,4-Dimethyl-3-pentanol acetate
CID 145036
Propanoic acid, 2-methyl-, 1-methylbutyl ester
CID 551303

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylpentyl) acetate?
The IUPAC name of (4-methoxy-2-methylpentyl) acetate (CID 150259275) is (4-methoxy-2-methylpentyl) acetate.
What is the SMILES notation for (4-methoxy-2-methylpentyl) acetate?
The canonical SMILES for (4-methoxy-2-methylpentyl) acetate is COC(C)CC(C)COC(C)=O.
What is the InChIKey of (4-methoxy-2-methylpentyl) acetate?
The InChIKey is GBEXOIYUWPENTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(5-8(2)11-4)6-12-9(3)10/h7-8H,5-6H2,1-4H3.
What are the key properties of (4-methoxy-2-methylpentyl) acetate?
(4-methoxy-2-methylpentyl) acetate has a molecular weight of 174.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylpentyl) acetate is sourced from PubChem (CID 150259275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).