1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one

C14H27NO2 — CID 138612597

IUPAC1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one
SMILESCCCCCCC(C)(C)C(=O)N1CCC(O)C1
InChIInChI=1S/C14H27NO2/c1-4-5-6-7-9-14(2,3)13(17)15-10-8-12(16)11-15/h12,16H,4-11H2,1-3H3
InChIKeyFJUWNYZBHOXRFI-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.58
Rot. Bonds6

About 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one

1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one (PubChem CID 138612597) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one
PubChem CID138612597
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one
SMILESCCCCCCC(C)(C)C(=O)N1CCC(O)C1
InChIInChI=1S/C14H27NO2/c1-4-5-6-7-9-14(2,3)13(17)15-10-8-12(16)11-15/h12,16H,4-11H2,1-3H3
InChIKeyFJUWNYZBHOXRFI-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 121515499
CID 121515499
CID 135200269
CID 135200269
CID 135280512
CID 135280512
CID 135280592
CID 135280592
CID 138583480
CID 138583480
CID 138583484
CID 138583484
CID 139297103
CID 139297103
CID 146509933
CID 146509933
CID 146509965
CID 146509965
CID 146509990
CID 146509990
CID 175488891
CID 175488891
CID 72376555
CID 72376555

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one (CID 138612597) is 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one is CCCCCCC(C)(C)C(=O)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one?
The InChIKey is FJUWNYZBHOXRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-5-6-7-9-14(2,3)13(17)15-10-8-12(16)11-15/h12,16H,4-11H2,1-3H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one?
1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one has a molecular weight of 241.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyloctan-1-one is sourced from PubChem (CID 138612597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).