propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate

C12H22O4 — CID 153499614

IUPACpropan-2-yl (2S)-2-acetyloxy-5-methylhexanoate
SMILESCC(=O)O[C@@H](CCC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H22O4/c1-8(2)6-7-11(16-10(5)13)12(14)15-9(3)4/h8-9,11H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyLCFUWYKXPMBTMH-NSHDSACASA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds6

About propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate

propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate (PubChem CID 153499614) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-acetyloxy-5-methylhexanoate
PubChem CID153499614
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namepropan-2-yl (2S)-2-acetyloxy-5-methylhexanoate
SMILESCC(=O)O[C@@H](CCC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H22O4/c1-8(2)6-7-11(16-10(5)13)12(14)15-9(3)4/h8-9,11H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyLCFUWYKXPMBTMH-NSHDSACASA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sodium Caproyl Lactylate
CID 44147328
Lactic acid, acetate, 2-(2-ethylhexyloxy)ethyl ester
CID 115809
2-Hydroxyisocaproic acid, methyl ether, methyl ester
CID 21366366
1-Butoxy-1-oxopropan-2-yl butyl hexanedioate
CID 219673
Ethyl 2-acetoxy-4-methyl-pentanoate
CID 85344622
Methyl 2-(acetyloxy)hexanoate
CID 11137872
Methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
Hexanedioic acid bis-(1-ethoxycarbonyl-ethyl) ester
CID 122601210
Adipic acid, isohexyl 2-methoxyethyl ester
CID 91713492
CID 3020656
CID 3020656
2-Methylbutan-2-yl 2-ethylperoxyhexanoate
CID 21117724
2-(2-Fluoroethoxy)-5-methylhexanoic acid
CID 153895520

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate?
The IUPAC name of propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate (CID 153499614) is propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate?
The canonical SMILES for propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate is CC(=O)O[C@@H](CCC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate?
The InChIKey is LCFUWYKXPMBTMH-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O4/c1-8(2)6-7-11(16-10(5)13)12(14)15-9(3)4/h8-9,11H,6-7H2,1-5H3/t11-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate?
propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate is sourced from PubChem (CID 153499614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).