3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate

C13H24O6 — CID 141353452

IUPAC3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
SMILESCOCCC(OC)OC(=O)CC(=O)OC(C)C(C)C
InChIInChI=1S/C13H24O6/c1-9(2)10(3)18-11(14)8-12(15)19-13(17-5)6-7-16-4/h9-10,13H,6-8H2,1-5H3
InChIKeyWZOYZQRTXQHXRG-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.52
Rot. Bonds9

About 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate

3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate (PubChem CID 141353452) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate.

Molecular Properties

Compound Name3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
PubChem CID141353452
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
SMILESCOCCC(OC)OC(=O)CC(=O)OC(C)C(C)C
InChIInChI=1S/C13H24O6/c1-9(2)10(3)18-11(14)8-12(15)19-13(17-5)6-7-16-4/h9-10,13H,6-8H2,1-5H3
InChIKeyWZOYZQRTXQHXRG-UHFFFAOYSA-N
XLogP1.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
CID 141353451
1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate
CID 141353553
1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate
CID 141353559
methane;3-methylbutan-2-yl 2-methoxyacetate
CID 162010174
1-methoxybutyl 3-sulfanylpropanoate
CID 21275999
4-methoxybutan-2-yl propanoate
CID 145115324
methyl (4R)-6-methoxy-4-methylhexanoate
CID 10931927
CID 175327308
CID 175327308
bis[1-(1-methoxypropan-2-yloxy)propan-2-yl] propanedioate
CID 131978337
(4,4-dimethoxy-1-propanoyloxybutyl) propanoate
CID 121011755
methyl 2-[4-methoxybutan-2-yl(methyl)amino]acetate
CID 115688695
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
CID 91701929

Frequently Asked Questions

What is the IUPAC name of 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate?
The IUPAC name of 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate (CID 141353452) is 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate.
What is the SMILES notation for 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate?
The canonical SMILES for 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate is COCCC(OC)OC(=O)CC(=O)OC(C)C(C)C.
What is the InChIKey of 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate?
The InChIKey is WZOYZQRTXQHXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-9(2)10(3)18-11(14)8-12(15)19-13(17-5)6-7-16-4/h9-10,13H,6-8H2,1-5H3.
What are the key properties of 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate?
3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate has a molecular weight of 276.33 g/mol, XLogP of 1.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate is sourced from PubChem (CID 141353452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).