methyl 3-acetyl-2-propylhexanoate

C12H22O3 — CID 142729907

IUPACmethyl 3-acetyl-2-propylhexanoate
SMILESCCCC(C(C)=O)C(CCC)C(=O)OC
InChIInChI=1S/C12H22O3/c1-5-7-10(9(3)13)11(8-6-2)12(14)15-4/h10-11H,5-8H2,1-4H3
InChIKeyXUIMJGVUQGKBBN-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds7

About methyl 3-acetyl-2-propylhexanoate

methyl 3-acetyl-2-propylhexanoate (PubChem CID 142729907) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 3-acetyl-2-propylhexanoate.

Molecular Properties

Compound Namemethyl 3-acetyl-2-propylhexanoate
PubChem CID142729907
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 3-acetyl-2-propylhexanoate
SMILESCCCC(C(C)=O)C(CCC)C(=O)OC
InChIInChI=1S/C12H22O3/c1-5-7-10(9(3)13)11(8-6-2)12(14)15-4/h10-11H,5-8H2,1-4H3
InChIKeyXUIMJGVUQGKBBN-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
CID 10751049
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
methyl 2-hydroxypentanoate
CID 543619
methyl 2-aminopentanoate
CID 533890
methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate
CID 11745984
16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid
CID 175111700
methyl (2R)-2-methoxypentanoate
CID 30403288
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
methyl 2-(aminomethyl)pentanoate
CID 65220226
2-aminopentanoic acid;methyl 2-oxopropanoate
CID 144928347
methyl 2-acetyloctadecanoate
CID 88766742

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2-propylhexanoate?
The IUPAC name of methyl 3-acetyl-2-propylhexanoate (CID 142729907) is methyl 3-acetyl-2-propylhexanoate.
What is the SMILES notation for methyl 3-acetyl-2-propylhexanoate?
The canonical SMILES for methyl 3-acetyl-2-propylhexanoate is CCCC(C(C)=O)C(CCC)C(=O)OC.
What is the InChIKey of methyl 3-acetyl-2-propylhexanoate?
The InChIKey is XUIMJGVUQGKBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-10(9(3)13)11(8-6-2)12(14)15-4/h10-11H,5-8H2,1-4H3.
What are the key properties of methyl 3-acetyl-2-propylhexanoate?
methyl 3-acetyl-2-propylhexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2-propylhexanoate is sourced from PubChem (CID 142729907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).