4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one

C20H40O2 — CID 91197534

IUPAC4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one
SMILESCCCC(COCC(=O)CC(C)CC)(CC(C)C)CC(C)C
InChIInChI=1S/C20H40O2/c1-8-10-20(12-16(3)4,13-17(5)6)15-22-14-19(21)11-18(7)9-2/h16-18H,8-15H2,1-7H3
InChIKeyNQJOLFAITLNHJH-UHFFFAOYSA-N
MW312.54 g/mol
LogP5.89
Rot. Bonds13

About 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one

4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one (PubChem CID 91197534) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one.

Molecular Properties

Compound Name4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one
PubChem CID91197534
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one
SMILESCCCC(COCC(=O)CC(C)CC)(CC(C)C)CC(C)C
InChIInChI=1S/C20H40O2/c1-8-10-20(12-16(3)4,13-17(5)6)15-22-14-19(21)11-18(7)9-2/h16-18H,8-15H2,1-7H3
InChIKeyNQJOLFAITLNHJH-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one?
The IUPAC name of 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one (CID 91197534) is 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one.
What is the SMILES notation for 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one?
The canonical SMILES for 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one is CCCC(COCC(=O)CC(C)CC)(CC(C)C)CC(C)C.
What is the InChIKey of 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one?
The InChIKey is NQJOLFAITLNHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-8-10-20(12-16(3)4,13-17(5)6)15-22-14-19(21)11-18(7)9-2/h16-18H,8-15H2,1-7H3.
What are the key properties of 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one?
4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one has a molecular weight of 312.54 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-methyl-2-(2-methylpropyl)-2-propylpentoxy]hexan-2-one is sourced from PubChem (CID 91197534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).