(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate

C12H18O5 — CID 174159130

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate
SMILESCC[C@H](C)[C@H](C)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C12H18O5/c1-5-7(2)8(3)11(13)15-6-10-9(4)16-12(14)17-10/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyWDAVQNHSUOGYNK-YUMQZZPRSA-N
MW242.27 g/mol
LogP2.27
Rot. Bonds5

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate (PubChem CID 174159130) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate
PubChem CID174159130
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate
SMILESCC[C@H](C)[C@H](C)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C12H18O5/c1-5-7(2)8(3)11(13)15-6-10-9(4)16-12(14)17-10/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyWDAVQNHSUOGYNK-YUMQZZPRSA-N
XLogP2.27
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
CID 166842545
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-methylcarbamate
CID 70670865
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
CID 177245277
4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl prop-2-enoate
CID 141202995
ethyl 2,3-dimethylpentanoate
CID 55255239
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride
CID 129046033
(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 122499741

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate (CID 174159130) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate is CC[C@H](C)[C@H](C)C(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate?
The InChIKey is WDAVQNHSUOGYNK-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-7(2)8(3)11(13)15-6-10-9(4)16-12(14)17-10/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate has a molecular weight of 242.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate is sourced from PubChem (CID 174159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).