1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate

C11H20O4 — CID 173239867

IUPAC1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
SMILESCCCOC(=O)CC(C)C(=O)OC(C)C
InChIInChI=1S/C11H20O4/c1-5-6-14-10(12)7-9(4)11(13)15-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyJLZBUBGEORBKLT-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds6

About 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate

1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate (PubChem CID 173239867) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate.

Molecular Properties

Compound Name1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
PubChem CID173239867
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
SMILESCCCOC(=O)CC(C)C(=O)OC(C)C
InChIInChI=1S/C11H20O4/c1-5-6-14-10(12)7-9(4)11(13)15-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyJLZBUBGEORBKLT-UHFFFAOYSA-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

propyl 3-aminobutanoate
CID 43247954
1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
CID 54225091
propyl 3-propoxybutanoate
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4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
propan-2-yl (2S)-3-amino-2-methylpropanoate
CID 94542950
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
tripropyl but-3-ene-1,2,3-tricarboxylate
CID 101281462
1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
CID 173163104
1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate
CID 118001057
propyl (2R)-2-methylbutanoate
CID 86306230
propan-2-yl 3-bromo-2-methylpropanoate
CID 12966121
1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281217

Frequently Asked Questions

What is the IUPAC name of 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate?
The IUPAC name of 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate (CID 173239867) is 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate.
What is the SMILES notation for 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate?
The canonical SMILES for 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate is CCCOC(=O)CC(C)C(=O)OC(C)C.
What is the InChIKey of 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate?
The InChIKey is JLZBUBGEORBKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-6-14-10(12)7-9(4)11(13)15-8(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate?
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate 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 1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate is sourced from PubChem (CID 173239867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).