1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate

C18H32O5 — CID 91729259

IUPAC1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate
SMILESCC(=O)C(C)OC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C18H32O5/c1-14(2)13-22-17(20)11-9-7-5-6-8-10-12-18(21)23-16(4)15(3)19/h14,16H,5-13H2,1-4H3
InChIKeySMQVSQKGXHMWOI-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.83
Rot. Bonds13

About 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate

1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate (PubChem CID 91729259) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate
PubChem CID91729259
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate
SMILESCC(=O)C(C)OC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C18H32O5/c1-14(2)13-22-17(20)11-9-7-5-6-8-10-12-18(21)23-16(4)15(3)19/h14,16H,5-13H2,1-4H3
InChIKeySMQVSQKGXHMWOI-UHFFFAOYSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate (CID 91729259) is 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate is CC(=O)C(C)OC(=O)CCCCCCCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate?
The InChIKey is SMQVSQKGXHMWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-14(2)13-22-17(20)11-9-7-5-6-8-10-12-18(21)23-16(4)15(3)19/h14,16H,5-13H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate?
1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate has a molecular weight of 328.45 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 10-O-(3-oxobutan-2-yl) decanedioate is sourced from PubChem (CID 91729259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).