methyl (2R,4R)-4-acetyloxy-2-propylpentanoate

C11H20O4 — CID 10560667

IUPACmethyl (2R,4R)-4-acetyloxy-2-propylpentanoate
SMILESCCCC(C[C@@H](C)OC(C)=O)C(=O)OC
InChIInChI=1S/C11H20O4/c1-5-6-10(11(13)14-4)7-8(2)15-9(3)12/h8,10H,5-7H2,1-4H3/t8-,10?/m1/s1
InChIKeyVHPXWGDJDPQLNR-HNHGDDPOSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds6

About methyl (2R,4R)-4-acetyloxy-2-propylpentanoate

methyl (2R,4R)-4-acetyloxy-2-propylpentanoate (PubChem CID 10560667) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl (2R,4R)-4-acetyloxy-2-propylpentanoate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-acetyloxy-2-propylpentanoate
PubChem CID10560667
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl (2R,4R)-4-acetyloxy-2-propylpentanoate
SMILESCCCC(C[C@@H](C)OC(C)=O)C(=O)OC
InChIInChI=1S/C11H20O4/c1-5-6-10(11(13)14-4)7-8(2)15-9(3)12/h8,10H,5-7H2,1-4H3/t8-,10?/m1/s1
InChIKeyVHPXWGDJDPQLNR-HNHGDDPOSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-ethylhexanoate
CID 102916
Propan-2-yl 2-ethylhexanoate
CID 106701
Diethylhexyl Succinate
CID 102903
sec-Heptyl isovalerate
CID 57371062
Propylene Glycol Diethylhexanoate
CID 21960538
4-Hydroxyvalproic acid
CID 134467
Hexanoic acid, 2-ethylhexyl ester
CID 85994
Hexanoic acid, 2-ethyl-, butyl ester
CID 109380
Hexanoic acid, 2-ethyl-, C12-15-alkyl esters
CID 222339
Hexanoic acid, 2-ethyl-, 2-methylpropyl ester
CID 110999
Butanoic acid, 2-ethylhexyl ester
CID 117230
2-Ethylhexyl valerate
CID 95571

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-acetyloxy-2-propylpentanoate?
The IUPAC name of methyl (2R,4R)-4-acetyloxy-2-propylpentanoate (CID 10560667) is methyl (2R,4R)-4-acetyloxy-2-propylpentanoate.
What is the SMILES notation for methyl (2R,4R)-4-acetyloxy-2-propylpentanoate?
The canonical SMILES for methyl (2R,4R)-4-acetyloxy-2-propylpentanoate is CCCC(C[C@@H](C)OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2R,4R)-4-acetyloxy-2-propylpentanoate?
The InChIKey is VHPXWGDJDPQLNR-HNHGDDPOSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-6-10(11(13)14-4)7-8(2)15-9(3)12/h8,10H,5-7H2,1-4H3/t8-,10?/m1/s1.
What are the key properties of methyl (2R,4R)-4-acetyloxy-2-propylpentanoate?
methyl (2R,4R)-4-acetyloxy-2-propylpentanoate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-acetyloxy-2-propylpentanoate is sourced from PubChem (CID 10560667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).