1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one

C26H49NO2 — CID 54287581

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESCC(=CC(=O)N1CCCCC1CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H49NO2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-26(29)27-18-7-6-17-25(27)20-28/h19,21-23,25,28H,6-18,20H2,1-5H3
InChIKeyRVFRKTCJEVOYQS-UHFFFAOYSA-N
MW407.68 g/mol
LogP6.75
Rot. Bonds14

About 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one

1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one (PubChem CID 54287581) has the molecular formula C26H49NO2 and a molecular weight of 407.68 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one
PubChem CID54287581
Molecular FormulaC26H49NO2
Molecular Weight407.68 g/mol
Exact Mass407.38
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESCC(=CC(=O)N1CCCCC1CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H49NO2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-26(29)27-18-7-6-17-25(27)20-28/h19,21-23,25,28H,6-18,20H2,1-5H3
InChIKeyRVFRKTCJEVOYQS-UHFFFAOYSA-N
XLogP6.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.68
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one (CID 54287581) is 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one is CC(=CC(=O)N1CCCCC1CO)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one?
The InChIKey is RVFRKTCJEVOYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-26(29)27-18-7-6-17-25(27)20-28/h19,21-23,25,28H,6-18,20H2,1-5H3.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one?
1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one has a molecular weight of 407.68 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one is sourced from PubChem (CID 54287581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).