(Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide

C25H41NO2 — CID 144642339

IUPAC(Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide
SMILESCC/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/C2CC(C)CC(C)(C)O2)CC1
InChIInChI=1S/C25H41NO2/c1-6-7-8-24(27)26-22-14-12-21(13-15-22)11-9-19(2)10-16-23-17-20(3)18-25(4,5)28-23/h7-10,16,20-23H,6,11-15,17-18H2,1-5H3,(H,26,27)/b8-7-,16-10+,19-9+
InChIKeyGLKCEJBXCHYFCE-UPEIUGEVSA-N
MW387.61 g/mol
LogP6.11
Rot. Bonds7

About (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide

(Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide (PubChem CID 144642339) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide
PubChem CID144642339
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name(Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide
SMILESCC/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/C2CC(C)CC(C)(C)O2)CC1
InChIInChI=1S/C25H41NO2/c1-6-7-8-24(27)26-22-14-12-21(13-15-22)11-9-19(2)10-16-23-17-20(3)18-25(4,5)28-23/h7-10,16,20-23H,6,11-15,17-18H2,1-5H3,(H,26,27)/b8-7-,16-10+,19-9+
InChIKeyGLKCEJBXCHYFCE-UPEIUGEVSA-N
XLogP6.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide?
The IUPAC name of (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide (CID 144642339) is (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide.
What is the SMILES notation for (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide?
The canonical SMILES for (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide is CC/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/C2CC(C)CC(C)(C)O2)CC1.
What is the InChIKey of (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide?
The InChIKey is GLKCEJBXCHYFCE-UPEIUGEVSA-N. The full InChI is InChI=1S/C25H41NO2/c1-6-7-8-24(27)26-22-14-12-21(13-15-22)11-9-19(2)10-16-23-17-20(3)18-25(4,5)28-23/h7-10,16,20-23H,6,11-15,17-18H2,1-5H3,(H,26,27)/b8-7-,16-10+,19-9+.
What are the key properties of (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide?
(Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide has a molecular weight of 387.61 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide is sourced from PubChem (CID 144642339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).