cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate

C31H46N2O3 — CID 138642447

About cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate

cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate (PubChem CID 138642447) has the molecular formula C31H46N2O3 and a molecular weight of 494.72 g/mol. Its IUPAC name is cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate.

Molecular Properties

• Compound Name: cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate
• PubChem CID: 138642447
• Molecular Formula: C31H46N2O3
• Molecular Weight: 494.72 g/mol
• Exact Mass: 494.35
• IUPAC Name: cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate
• SMILES: C/C=C(\C=C(\C)C(C)=O)C(=N/c1cc(CNC(CC(C)C)C(=O)OC2CCCC2)ccc1C)/C(C)C
• InChI: InChI=1S/C31H46N2O3/c1-9-26(17-23(7)24(8)34)30(21(4)5)33-28-18-25(15-14-22(28)6)19-32-29(16-20(2)3)31(35)36-27-12-10-11-13-27/h9,14-15,17-18,20-21,27,29,32H,10-13,16,19H2,1-8H3/b23-17-,26-9+,33-30+
• InChIKey: JCMUJEAWESPNND-XCMZFVHUSA-N
• XLogP: 7.20
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.72
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate?

The IUPAC name of cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate (CID 138642447) is cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate.

What is the SMILES notation for cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate?

The canonical SMILES for cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate is C/C=C(\C=C(\C)C(C)=O)C(=N/c1cc(CNC(CC(C)C)C(=O)OC2CCCC2)ccc1C)/C(C)C.

What is the InChIKey of cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate?

The InChIKey is JCMUJEAWESPNND-XCMZFVHUSA-N. The full InChI is InChI=1S/C31H46N2O3/c1-9-26(17-23(7)24(8)34)30(21(4)5)33-28-18-25(15-14-22(28)6)19-32-29(16-20(2)3)31(35)36-27-12-10-11-13-27/h9,14-15,17-18,20-21,27,29,32H,10-13,16,19H2,1-8H3/b23-17-,26-9+,33-30+.

What are the key properties of cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate?

cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate has a molecular weight of 494.72 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 138642447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).