[(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate

C26H31NO2 — CID 154692031

IUPAC[(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate
SMILESCC1=CC=C(C=C1)N2CCC(CC2)C(=O)OC(=C)/C=C\C(=C)C(=C)/C=C\C(=C)C
InChIInChI=1S/C26H31NO2/c1-19(2)7-10-21(4)22(5)11-12-23(6)29-26(28)24-15-17-27(18-16-24)25-13-8-20(3)9-14-25/h7-14,24H,1,4-6,15-18H2,2-3H3/b10-7-,12-11-
InChIKeyNWNCTUANJZXBCG-NEFYYVMFSA-N
MW389.50 g/mol
LogP8.00
Rot. Bonds9

About [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate

[(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate (PubChem CID 154692031) has the molecular formula C26H31NO2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate
PubChem CID154692031
Molecular FormulaC26H31NO2
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name[(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate
SMILESCC1=CC=C(C=C1)N2CCC(CC2)C(=O)OC(=C)/C=C\C(=C)C(=C)/C=C\C(=C)C
InChIInChI=1S/C26H31NO2/c1-19(2)7-10-21(4)22(5)11-12-23(6)29-26(28)24-15-17-27(18-16-24)25-13-8-20(3)9-14-25/h7-14,24H,1,4-6,15-18H2,2-3H3/b10-7-,12-11-
InChIKeyNWNCTUANJZXBCG-NEFYYVMFSA-N
XLogP8.00
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity696

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate?
The IUPAC name of [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate (CID 154692031) is [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate.
What is the SMILES notation for [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate?
The canonical SMILES for [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate is CC1=CC=C(C=C1)N2CCC(CC2)C(=O)OC(=C)/C=C\C(=C)C(=C)/C=C\C(=C)C.
What is the InChIKey of [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate?
The InChIKey is NWNCTUANJZXBCG-NEFYYVMFSA-N. The full InChI is InChI=1S/C26H31NO2/c1-19(2)7-10-21(4)22(5)11-12-23(6)29-26(28)24-15-17-27(18-16-24)25-13-8-20(3)9-14-25/h7-14,24H,1,4-6,15-18H2,2-3H3/b10-7-,12-11-.
What are the key properties of [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate?
[(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl] 1-(4-methylphenyl)piperidine-4-carboxylate is sourced from PubChem (CID 154692031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).