2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one

C19H36O2 — CID 14975051

IUPAC2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one
SMILESCC(C)(C)OCCCC1CCCCCCCCCCC1=O
InChIInChI=1S/C19H36O2/c1-19(2,3)21-16-12-14-17-13-10-8-6-4-5-7-9-11-15-18(17)20/h17H,4-16H2,1-3H3
InChIKeyKNSWFBXUCYKUQQ-UHFFFAOYSA-N
MW296.49 g/mol
LogP5.68
Rot. Bonds4

About 2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one

2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one (PubChem CID 14975051) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one
PubChem CID14975051
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one
SMILESCC(C)(C)OCCCC1CCCCCCCCCCC1=O
InChIInChI=1S/C19H36O2/c1-19(2,3)21-16-12-14-17-13-10-8-6-4-5-7-9-11-15-18(17)20/h17H,4-16H2,1-3H3
InChIKeyKNSWFBXUCYKUQQ-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one (CID 14975051) is 2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one is CC(C)(C)OCCCC1CCCCCCCCCCC1=O.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one?
The InChIKey is KNSWFBXUCYKUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-19(2,3)21-16-12-14-17-13-10-8-6-4-5-7-9-11-15-18(17)20/h17H,4-16H2,1-3H3.
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one?
2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one has a molecular weight of 296.49 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxy]propyl]cyclododecan-1-one is sourced from PubChem (CID 14975051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).