1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate

C20H36O5 — CID 91729370

IUPAC1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate
SMILESCC(=O)C(C)OC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C20H36O5/c1-16(2)12-11-15-24-19(22)13-9-7-5-6-8-10-14-20(23)25-18(4)17(3)21/h16,18H,5-15H2,1-4H3
InChIKeyXKAKZJHVXKLSDX-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.61
Rot. Bonds15

About 1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate

1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate (PubChem CID 91729370) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate
PubChem CID91729370
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate
SMILESCC(=O)C(C)OC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C20H36O5/c1-16(2)12-11-15-24-19(22)13-9-7-5-6-8-10-14-20(23)25-18(4)17(3)21/h16,18H,5-15H2,1-4H3
InChIKeyXKAKZJHVXKLSDX-UHFFFAOYSA-N
XLogP4.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.61
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-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate (CID 91729370) is 1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate is CC(=O)C(C)OC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate?
The InChIKey is XKAKZJHVXKLSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-16(2)12-11-15-24-19(22)13-9-7-5-6-8-10-14-20(23)25-18(4)17(3)21/h16,18H,5-15H2,1-4H3.
What are the key properties of 1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate?
1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate has a molecular weight of 356.50 g/mol, XLogP of 4.61, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 10-O-(3-oxobutan-2-yl) decanedioate is sourced from PubChem (CID 91729370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).