(Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal

C36H68N2O3 — CID 11226973

IUPAC(Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal
SMILESC[C@@H]1N[C@H](CCCCCCCCCCC/C=C(\C=O)CCCCCCCCCC[C@@H]2CC[C@H](O)[C@H](C)N2)CC[C@@H]1O
InChIInChI=1S/C36H68N2O3/c1-30-35(40)27-25-33(37-30)23-19-15-11-6-4-3-5-9-13-17-21-32(29-39)22-18-14-10-7-8-12-16-20-24-34-26-28-36(41)31(2)38-34/h21,29-31,33-38,40-41H,3-20,22-28H2,1-2H3/b32-21-/t30-,31-,33+,34+,35-,36-/m0/s1
InChIKeyVQQFMYFBGVBDNZ-MXJHSZMMSA-N
MW576.95 g/mol
LogP8.31
Rot. Bonds24

About (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal

(Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal (PubChem CID 11226973) has the molecular formula C36H68N2O3 and a molecular weight of 576.95 g/mol. Its IUPAC name is (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal.

Molecular Properties

Compound Name(Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal
PubChem CID11226973
Molecular FormulaC36H68N2O3
Molecular Weight576.95 g/mol
Exact Mass576.52
IUPAC Name(Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal
SMILESC[C@@H]1N[C@H](CCCCCCCCCCC/C=C(\C=O)CCCCCCCCCC[C@@H]2CC[C@H](O)[C@H](C)N2)CC[C@@H]1O
InChIInChI=1S/C36H68N2O3/c1-30-35(40)27-25-33(37-30)23-19-15-11-6-4-3-5-9-13-17-21-32(29-39)22-18-14-10-7-8-12-16-20-24-34-26-28-36(41)31(2)38-34/h21,29-31,33-38,40-41H,3-20,22-28H2,1-2H3/b32-21-/t30-,31-,33+,34+,35-,36-/m0/s1
InChIKeyVQQFMYFBGVBDNZ-MXJHSZMMSA-N
XLogP8.31
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal with MolForge

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Related Compounds

12-[(2S,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecan-2-one
CID 11130276
(2S,3S,6R)-6-(12-hydroxydodecyl)-2-methylpiperidin-3-ol
CID 100961122
(2R,3R,6S)-6-[(10S)-10-hydroxydodecyl]-2-methylpiperidin-3-ol
CID 162990580
(2S,3S,6R)-2-methyl-6-propylpiperidin-3-ol
CID 11790065
2-hexylidenenonanal
CID 54074680
2-octadecyldocos-2-enal
CID 54072385
8-hydroxy-2-(4-hydroxybutyl)oct-2-enal
CID 73110484
14-[5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one
CID 72829813
2-pentylideneoctanal
CID 57053473
(2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride
CID 25207978
tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate
CID 11669814
(2R,3R,6S)-6-[10-[8-[10-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol
CID 14335265

Frequently Asked Questions

What is the IUPAC name of (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal?
The IUPAC name of (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal (CID 11226973) is (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal.
What is the SMILES notation for (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal?
The canonical SMILES for (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal is C[C@@H]1N[C@H](CCCCCCCCCCC/C=C(\C=O)CCCCCCCCCC[C@@H]2CC[C@H](O)[C@H](C)N2)CC[C@@H]1O.
What is the InChIKey of (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal?
The InChIKey is VQQFMYFBGVBDNZ-MXJHSZMMSA-N. The full InChI is InChI=1S/C36H68N2O3/c1-30-35(40)27-25-33(37-30)23-19-15-11-6-4-3-5-9-13-17-21-32(29-39)22-18-14-10-7-8-12-16-20-24-34-26-28-36(41)31(2)38-34/h21,29-31,33-38,40-41H,3-20,22-28H2,1-2H3/b32-21-/t30-,31-,33+,34+,35-,36-/m0/s1.
What are the key properties of (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal?
(Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal has a molecular weight of 576.95 g/mol, XLogP of 8.31, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal is sourced from PubChem (CID 11226973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).