(5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate

C13H26O4 — CID 89078913

IUPAC(5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate
SMILESCCC(C)(CC)CC(OC)C(O)COC(C)=O
InChIInChI=1S/C13H26O4/c1-6-13(4,7-2)8-12(16-5)11(15)9-17-10(3)14/h11-12,15H,6-9H2,1-5H3
InChIKeyISZWKGANLXICCA-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.14
Rot. Bonds8

About (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate

(5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate (PubChem CID 89078913) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate.

Molecular Properties

Compound Name(5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate
PubChem CID89078913
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate
SMILESCCC(C)(CC)CC(OC)C(O)COC(C)=O
InChIInChI=1S/C13H26O4/c1-6-13(4,7-2)8-12(16-5)11(15)9-17-10(3)14/h11-12,15H,6-9H2,1-5H3
InChIKeyISZWKGANLXICCA-UHFFFAOYSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
[(2R,3R,4R)-4,5-dihydroxy-2,3-dimethoxypentyl] acetate
CID 18642153
(4-acetyloxy-3-hydroxy-2-methoxyhexyl) acetate
CID 139334876
[(2S,3R,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexyl] acetate
CID 14825854
[(2S)-2,3-dihydroxy-3-methylbutyl] acetate
CID 14970641
[(2S,3R,4R)-5-acetyloxy-3,4-bis(deuteriomethoxy)-2-hydroxypentyl] acetate
CID 175639864
[(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate
CID 87414854
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
[(2R)-3-acetyloxy-2-hydroxyhex-5-ynyl] acetate
CID 89181582
[2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate
CID 122525309
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate?
The IUPAC name of (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate (CID 89078913) is (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate.
What is the SMILES notation for (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate?
The canonical SMILES for (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate is CCC(C)(CC)CC(OC)C(O)COC(C)=O.
What is the InChIKey of (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate?
The InChIKey is ISZWKGANLXICCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-6-13(4,7-2)8-12(16-5)11(15)9-17-10(3)14/h11-12,15H,6-9H2,1-5H3.
What are the key properties of (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate?
(5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate has a molecular weight of 246.35 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-hydroxy-3-methoxy-5-methylheptyl) acetate is sourced from PubChem (CID 89078913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).