(2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol

C29H51NO — CID 10387953

IUPAC(2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1N(C)CC[C@H](O)C1(C)C
InChIInChI=1S/C29H51NO/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-27-29(6,7)28(31)21-22-30(27)8/h13-15,18,27-28,31H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+/t27-,28-/m0/s1
InChIKeyFNTVXAVKHVYQQU-WIVWZGHBSA-N
MW429.73 g/mol
LogP8.00
Rot. Bonds12

About (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol

(2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol (PubChem CID 10387953) has the molecular formula C29H51NO and a molecular weight of 429.73 g/mol. Its IUPAC name is (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol
PubChem CID10387953
Molecular FormulaC29H51NO
Molecular Weight429.73 g/mol
Exact Mass429.40
IUPAC Name(2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1N(C)CC[C@H](O)C1(C)C
InChIInChI=1S/C29H51NO/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-27-29(6,7)28(31)21-22-30(27)8/h13-15,18,27-28,31H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+/t27-,28-/m0/s1
InChIKeyFNTVXAVKHVYQQU-WIVWZGHBSA-N
XLogP8.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.73
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol with MolForge

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Related Compounds

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1-[(E)-5,5-dimethylhex-2-enyl]-2,2,6,6-tetramethylpiperidin-4-ol
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CID 70606607
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(E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol?
The IUPAC name of (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol (CID 10387953) is (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol.
What is the SMILES notation for (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol?
The canonical SMILES for (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1N(C)CC[C@H](O)C1(C)C.
What is the InChIKey of (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol?
The InChIKey is FNTVXAVKHVYQQU-WIVWZGHBSA-N. The full InChI is InChI=1S/C29H51NO/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-27-29(6,7)28(31)21-22-30(27)8/h13-15,18,27-28,31H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+/t27-,28-/m0/s1.
What are the key properties of (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol?
(2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol has a molecular weight of 429.73 g/mol, XLogP of 8.00, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-4-ol is sourced from PubChem (CID 10387953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).