2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one

C23H46O4 — CID 161315814

IUPAC2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one
SMILESCC(C)CCCC(COCCCOC(C)C)(COC(C)C)CC(=O)C(C)C
InChIInChI=1S/C23H46O4/c1-18(2)11-9-12-23(17-27-21(7)8,15-22(24)19(3)4)16-25-13-10-14-26-20(5)6/h18-21H,9-17H2,1-8H3
InChIKeyDQKAPPCIQAOCTO-UHFFFAOYSA-N
MW386.62 g/mol
LogP5.67
Rot. Bonds17

About 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one

2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one (PubChem CID 161315814) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one.

Molecular Properties

Compound Name2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one
PubChem CID161315814
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one
SMILESCC(C)CCCC(COCCCOC(C)C)(COC(C)C)CC(=O)C(C)C
InChIInChI=1S/C23H46O4/c1-18(2)11-9-12-23(17-27-21(7)8,15-22(24)19(3)4)16-25-13-10-14-26-20(5)6/h18-21H,9-17H2,1-8H3
InChIKeyDQKAPPCIQAOCTO-UHFFFAOYSA-N
XLogP5.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one?
The IUPAC name of 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one (CID 161315814) is 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one.
What is the SMILES notation for 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one?
The canonical SMILES for 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one is CC(C)CCCC(COCCCOC(C)C)(COC(C)C)CC(=O)C(C)C.
What is the InChIKey of 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one?
The InChIKey is DQKAPPCIQAOCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-18(2)11-9-12-23(17-27-21(7)8,15-22(24)19(3)4)16-25-13-10-14-26-20(5)6/h18-21H,9-17H2,1-8H3.
What are the key properties of 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one?
2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one has a molecular weight of 386.62 g/mol, XLogP of 5.67, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-5-(propan-2-yloxymethyl)-5-(3-propan-2-yloxypropoxymethyl)decan-3-one is sourced from PubChem (CID 161315814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).