(2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one

C25H41NO — CID 163490391

About (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one

(2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one (PubChem CID 163490391) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one
• PubChem CID: 163490391
• Molecular Formula: C25H41NO
• Molecular Weight: 371.61 g/mol
• Exact Mass: 371.32
• IUPAC Name: (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one
• SMILES: C=C/C=C(\CCC)N(C(C)C)C1[C@@H](C)C=C(C(=O)/C(=C/C)CCC)C[C@@H]1C
• InChI: InChI=1S/C25H41NO/c1-9-13-21(12-4)25(27)22-16-19(7)24(20(8)17-22)26(18(5)6)23(14-10-2)15-11-3/h10,12,14,16,18-20,24H,2,9,11,13,15,17H2,1,3-8H3/b21-12+,23-14+/t19-,20-,24?/m0/s1
• InChIKey: CMCKAQOCTDSRTK-JXRMLZNWSA-N
• XLogP: 6.85
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.61
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one?

The IUPAC name of (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one (CID 163490391) is (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one.

What is the SMILES notation for (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one?

The canonical SMILES for (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one is C=C/C=C(\CCC)N(C(C)C)C1[C@@H](C)C=C(C(=O)/C(=C/C)CCC)C[C@@H]1C.

What is the InChIKey of (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one?

The InChIKey is CMCKAQOCTDSRTK-JXRMLZNWSA-N. The full InChI is InChI=1S/C25H41NO/c1-9-13-21(12-4)25(27)22-16-19(7)24(20(8)17-22)26(18(5)6)23(14-10-2)15-11-3/h10,12,14,16,18-20,24H,2,9,11,13,15,17H2,1,3-8H3/b21-12+,23-14+/t19-,20-,24?/m0/s1.

What are the key properties of (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one?

(2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one has a molecular weight of 371.61 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one is sourced from PubChem (CID 163490391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).