methyl (2S)-2-(acetyloxymethyl)hexanoate

C10H18O4 — CID 131850434

IUPACmethyl (2S)-2-(acetyloxymethyl)hexanoate
SMILESCCCC[C@@H](COC(C)=O)C(=O)OC
InChIInChI=1S/C10H18O4/c1-4-5-6-9(10(12)13-3)7-14-8(2)11/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyOLFMBULGWAOUPT-VIFPVBQESA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds6

About methyl (2S)-2-(acetyloxymethyl)hexanoate

methyl (2S)-2-(acetyloxymethyl)hexanoate (PubChem CID 131850434) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl (2S)-2-(acetyloxymethyl)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(acetyloxymethyl)hexanoate
PubChem CID131850434
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl (2S)-2-(acetyloxymethyl)hexanoate
SMILESCCCC[C@@H](COC(C)=O)C(=O)OC
InChIInChI=1S/C10H18O4/c1-4-5-6-9(10(12)13-3)7-14-8(2)11/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyOLFMBULGWAOUPT-VIFPVBQESA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diisobutyl Adipate
CID 8831
Isobutyl hexanoate
CID 7775
Isoamyl hexanoate
CID 16617
Hexanoic acid, 2-methylbutyl ester
CID 102855
Methyl 3-acetoxyhexanoate
CID 89463
Ethyl 3-acetoxyhexanoate
CID 89464
Ethyl 2-ethylhexanoate
CID 102916
Diethyl dibutylmalonate
CID 69000
Ethyl 5-methylhexanoate
CID 234290
Diethyl butylmethylmalonate
CID 41326
Propanedioic acid, ethyl(3-methylbutyl)-, diethyl ester
CID 66164
Diethyl butylmalonate
CID 67244

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(acetyloxymethyl)hexanoate?
The IUPAC name of methyl (2S)-2-(acetyloxymethyl)hexanoate (CID 131850434) is methyl (2S)-2-(acetyloxymethyl)hexanoate.
What is the SMILES notation for methyl (2S)-2-(acetyloxymethyl)hexanoate?
The canonical SMILES for methyl (2S)-2-(acetyloxymethyl)hexanoate is CCCC[C@@H](COC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(acetyloxymethyl)hexanoate?
The InChIKey is OLFMBULGWAOUPT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-6-9(10(12)13-3)7-14-8(2)11/h9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(acetyloxymethyl)hexanoate?
methyl (2S)-2-(acetyloxymethyl)hexanoate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(acetyloxymethyl)hexanoate is sourced from PubChem (CID 131850434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).