1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one

C26H43NO2 — CID 70509631

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)C=CCC(C)=CC(=O)N1CCCCC1CO
InChIInChI=1S/C26H43NO2/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/h10-11,13,15,19,23,25,28H,6-9,12,14,16-18,20H2,1-5H3
InChIKeyZYPFOVQVAMKFOV-UHFFFAOYSA-N
MW401.64 g/mol
LogP6.36
Rot. Bonds11

About 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one

1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one (PubChem CID 70509631) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one
PubChem CID70509631
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)C=CCC(C)=CC(=O)N1CCCCC1CO
InChIInChI=1S/C26H43NO2/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/h10-11,13,15,19,23,25,28H,6-9,12,14,16-18,20H2,1-5H3
InChIKeyZYPFOVQVAMKFOV-UHFFFAOYSA-N
XLogP6.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-tetramethylhexadeca-2,5,10,14-tetraen-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one (CID 70509631) is 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one is CC(C)=CCCC(C)=CCCC(C)C=CCC(C)=CC(=O)N1CCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one?
The InChIKey is ZYPFOVQVAMKFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO2/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/h10-11,13,15,19,23,25,28H,6-9,12,14,16-18,20H2,1-5H3.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one?
1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one has a molecular weight of 401.64 g/mol, XLogP of 6.36, 11 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-tetramethylhexadeca-2,5,10,14-tetraen-1-one is sourced from PubChem (CID 70509631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).