5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate

C22H35NO5 — CID 143235008

IUPAC5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate
SMILESC=C/C=C\C(=C/C)CC(O)CC[C@H]1CCCC(=O)N1CCCCCOC(=O)O
InChIInChI=1S/C22H35NO5/c1-3-5-10-18(4-2)17-20(24)14-13-19-11-9-12-21(25)23(19)15-7-6-8-16-28-22(26)27/h3-5,10,19-20,24H,1,6-9,11-17H2,2H3,(H,26,27)/b10-5-,18-4+/t19-,20?/m1/s1
InChIKeyQWDIIXIQAALCSO-OQXXMDPXSA-N
MW393.52 g/mol
LogP4.45
Rot. Bonds13

About 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate

5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate (PubChem CID 143235008) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate.

Molecular Properties

Compound Name5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate
PubChem CID143235008
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate
SMILESC=C/C=C\C(=C/C)CC(O)CC[C@H]1CCCC(=O)N1CCCCCOC(=O)O
InChIInChI=1S/C22H35NO5/c1-3-5-10-18(4-2)17-20(24)14-13-19-11-9-12-21(25)23(19)15-7-6-8-16-28-22(26)27/h3-5,10,19-20,24H,1,6-9,11-17H2,2H3,(H,26,27)/b10-5-,18-4+/t19-,20?/m1/s1
InChIKeyQWDIIXIQAALCSO-OQXXMDPXSA-N
XLogP4.45
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate?
The IUPAC name of 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate (CID 143235008) is 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate.
What is the SMILES notation for 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate?
The canonical SMILES for 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate is C=C/C=C\C(=C/C)CC(O)CC[C@H]1CCCC(=O)N1CCCCCOC(=O)O.
What is the InChIKey of 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate?
The InChIKey is QWDIIXIQAALCSO-OQXXMDPXSA-N. The full InChI is InChI=1S/C22H35NO5/c1-3-5-10-18(4-2)17-20(24)14-13-19-11-9-12-21(25)23(19)15-7-6-8-16-28-22(26)27/h3-5,10,19-20,24H,1,6-9,11-17H2,2H3,(H,26,27)/b10-5-,18-4+/t19-,20?/m1/s1.
What are the key properties of 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate?
5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate has a molecular weight of 393.52 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[(5Z,6Z)-5-ethylidene-3-hydroxynona-6,8-dienyl]-6-oxopiperidin-1-yl]pentyl hydrogen carbonate is sourced from PubChem (CID 143235008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).