methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate

C22H39NO4 — CID 10619857

IUPACmethyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
SMILESC=CCCCCCCC/C=C/C[C@H]1CC[C@@H](OCOC)[C@@H](C)N1C(=O)OC
InChIInChI=1S/C22H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(27-18-25-3)19(2)23(20)22(24)26-4/h5,13-14,19-21H,1,6-12,15-18H2,2-4H3/b14-13+/t19-,20+,21-/m1/s1
InChIKeyOPSKAOOVPVDYHY-ZUCHDKECSA-N
MW381.56 g/mol
LogP5.46
Rot. Bonds13

About methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate

methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate (PubChem CID 10619857) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
PubChem CID10619857
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Namemethyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
SMILESC=CCCCCCCC/C=C/C[C@H]1CC[C@@H](OCOC)[C@@H](C)N1C(=O)OC
InChIInChI=1S/C22H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(27-18-25-3)19(2)23(20)22(24)26-4/h5,13-14,19-21H,1,6-12,15-18H2,2-4H3/b14-13+/t19-,20+,21-/m1/s1
InChIKeyOPSKAOOVPVDYHY-ZUCHDKECSA-N
XLogP5.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate
CID 10426602
tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
CID 72544080
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one
CID 14784829
1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 135009292
methyl (2E,5E)-undeca-2,5,10-trienoate
CID 5362640
icosa-1,9,19-triene
CID 57001912
heptahexaconta-1,23,66-triene
CID 57275880
methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl 2-undeca-1,10-dienoxypropanoate
CID 167438008
(11E)-pentadeca-1,11-diene
CID 15206768

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
The IUPAC name of methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate (CID 10619857) is methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate is C=CCCCCCCC/C=C/C[C@H]1CC[C@@H](OCOC)[C@@H](C)N1C(=O)OC.
What is the InChIKey of methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
The InChIKey is OPSKAOOVPVDYHY-ZUCHDKECSA-N. The full InChI is InChI=1S/C22H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(27-18-25-3)19(2)23(20)22(24)26-4/h5,13-14,19-21H,1,6-12,15-18H2,2-4H3/b14-13+/t19-,20+,21-/m1/s1.
What are the key properties of methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 10619857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).