[(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate

C32H51NO6 — CID 144771647

IUPAC[(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate
SMILESCC/C=C/C=C/C=C/CC(CCC1CCC(O)CC1)OC(=O)C1CCCCN1C(=O)CC1(O)OCCCC1C
InChIInChI=1S/C32H51NO6/c1-3-4-5-6-7-8-9-14-28(21-18-26-16-19-27(34)20-17-26)39-31(36)29-15-10-11-22-33(29)30(35)24-32(37)25(2)13-12-23-38-32/h4-9,25-29,34,37H,3,10-24H2,1-2H3/b5-4+,7-6+,9-8+
InChIKeyVHVOOACMAPONDO-ZAJAATJQSA-N
MW545.76 g/mol
LogP5.60
Rot. Bonds12

About [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate

[(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate (PubChem CID 144771647) has the molecular formula C32H51NO6 and a molecular weight of 545.76 g/mol. Its IUPAC name is [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate
PubChem CID144771647
Molecular FormulaC32H51NO6
Molecular Weight545.76 g/mol
Exact Mass545.37
IUPAC Name[(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate
SMILESCC/C=C/C=C/C=C/CC(CCC1CCC(O)CC1)OC(=O)C1CCCCN1C(=O)CC1(O)OCCCC1C
InChIInChI=1S/C32H51NO6/c1-3-4-5-6-7-8-9-14-28(21-18-26-16-19-27(34)20-17-26)39-31(36)29-15-10-11-22-33(29)30(35)24-32(37)25(2)13-12-23-38-32/h4-9,25-29,34,37H,3,10-24H2,1-2H3/b5-4+,7-6+,9-8+
InChIKeyVHVOOACMAPONDO-ZAJAATJQSA-N
XLogP5.60
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate?
The IUPAC name of [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate (CID 144771647) is [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate is CC/C=C/C=C/C=C/CC(CCC1CCC(O)CC1)OC(=O)C1CCCCN1C(=O)CC1(O)OCCCC1C.
What is the InChIKey of [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate?
The InChIKey is VHVOOACMAPONDO-ZAJAATJQSA-N. The full InChI is InChI=1S/C32H51NO6/c1-3-4-5-6-7-8-9-14-28(21-18-26-16-19-27(34)20-17-26)39-31(36)29-15-10-11-22-33(29)30(35)24-32(37)25(2)13-12-23-38-32/h4-9,25-29,34,37H,3,10-24H2,1-2H3/b5-4+,7-6+,9-8+.
What are the key properties of [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate?
[(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate has a molecular weight of 545.76 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,7E,9E)-1-(4-hydroxycyclohexyl)dodeca-5,7,9-trien-3-yl] 1-[2-(2-hydroxy-3-methyloxan-2-yl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 144771647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).