1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one

C14H23NO3 — CID 134168411

IUPAC1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one
SMILESC#CCCCCC(=O)N1CCC(CO)(CO)CC1
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-6-13(18)15-9-7-14(11-16,12-17)8-10-15/h1,16-17H,3-12H2
InChIKeyRHIIEQYTEPVHOT-UHFFFAOYSA-N
MW253.34 g/mol
LogP0.77
Rot. Bonds6

About 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one

1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one (PubChem CID 134168411) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one.

Molecular Properties

Compound Name1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one
PubChem CID134168411
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one
SMILESC#CCCCCC(=O)N1CCC(CO)(CO)CC1
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-6-13(18)15-9-7-14(11-16,12-17)8-10-15/h1,16-17H,3-12H2
InChIKeyRHIIEQYTEPVHOT-UHFFFAOYSA-N
XLogP0.77
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one
CID 103908950
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 142588187
2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid
CID 114028499
1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid
CID 90101929
1-(3-hydroxyazetidin-1-yl)hept-6-yn-1-one
CID 103909260
1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one
CID 130744097
6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid
CID 145408296
1-(4-ethylpiperidin-1-yl)hex-5-yn-1-one
CID 89040804
1-(4-phenylpiperazin-1-yl)hex-5-yn-1-one
CID 138529966
1-(12-oxo-12-piperidin-1-yldodecanoyl)piperidine-4,4-dicarboxylic acid
CID 86346056
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone
CID 165440310
1-pent-4-ynoylpiperidine-4-carboxylic acid
CID 103840880

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one?
The IUPAC name of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one (CID 134168411) is 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one.
What is the SMILES notation for 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one?
The canonical SMILES for 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one is C#CCCCCC(=O)N1CCC(CO)(CO)CC1.
What is the InChIKey of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one?
The InChIKey is RHIIEQYTEPVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-3-4-5-6-13(18)15-9-7-14(11-16,12-17)8-10-15/h1,16-17H,3-12H2.
What are the key properties of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one?
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one has a molecular weight of 253.34 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one is sourced from PubChem (CID 134168411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).