1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate

C18H30O12 — CID 88542811

IUPAC1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate
SMILESCOC(C)COC(=O)OC(C)COC(=O)CC(=O)OCC(C)OC(=O)OCC(C)O
InChIInChI=1S/C18H30O12/c1-11(19)7-27-17(22)29-13(3)9-25-15(20)6-16(21)26-10-14(4)30-18(23)28-8-12(2)24-5/h11-14,19H,6-10H2,1-5H3
InChIKeyDFTUPUBNWYATQH-UHFFFAOYSA-N
MW438.43 g/mol
LogP0.96
Rot. Bonds13

About 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate

1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate (PubChem CID 88542811) has the molecular formula C18H30O12 and a molecular weight of 438.43 g/mol. Its IUPAC name is 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate.

Molecular Properties

Compound Name1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate
PubChem CID88542811
Molecular FormulaC18H30O12
Molecular Weight438.43 g/mol
Exact Mass438.17
IUPAC Name1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate
SMILESCOC(C)COC(=O)OC(C)COC(=O)CC(=O)OCC(C)OC(=O)OCC(C)O
InChIInChI=1S/C18H30O12/c1-11(19)7-27-17(22)29-13(3)9-25-15(20)6-16(21)26-10-14(4)30-18(23)28-8-12(2)24-5/h11-14,19H,6-10H2,1-5H3
InChIKeyDFTUPUBNWYATQH-UHFFFAOYSA-N
XLogP0.96
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate?
The IUPAC name of 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate (CID 88542811) is 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate.
What is the SMILES notation for 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate?
The canonical SMILES for 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate is COC(C)COC(=O)OC(C)COC(=O)CC(=O)OCC(C)OC(=O)OCC(C)O.
What is the InChIKey of 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate?
The InChIKey is DFTUPUBNWYATQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O12/c1-11(19)7-27-17(22)29-13(3)9-25-15(20)6-16(21)26-10-14(4)30-18(23)28-8-12(2)24-5/h11-14,19H,6-10H2,1-5H3.
What are the key properties of 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate?
1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate has a molecular weight of 438.43 g/mol, XLogP of 0.96, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate is sourced from PubChem (CID 88542811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).