(Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione

C35H60N2O3 — CID 142247824

About (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione

(Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione (PubChem CID 142247824) has the molecular formula C35H60N2O3 and a molecular weight of 556.88 g/mol. Its IUPAC name is (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione.

Molecular Properties

• Compound Name: (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione
• PubChem CID: 142247824
• Molecular Formula: C35H60N2O3
• Molecular Weight: 556.88 g/mol
• Exact Mass: 556.46
• IUPAC Name: (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione
• SMILES: C/C=C\C/C(=N\C(\C=C/C)=C/C)C1CCC1.CC1CCCCC[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
• InChI: InChI=1S/C20H37NO3.C15H23N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-4-7-12-15(13-10-8-11-13)16-14(6-3)9-5-2/h14-17,22H,6-13H2,1-5H3,(H,21,23);4-7,9,13H,8,10-12H2,1-3H3/b;7-4-,9-5-,14-6-,16-15+/t14?,15-,16?,17?;/m0./s1
• InChIKey: MLQCHBCIOBPZEU-DSJBVTIMSA-N
• XLogP: 8.39
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione?

The IUPAC name of (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione (CID 142247824) is (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione.

What is the SMILES notation for (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione?

The canonical SMILES for (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione is C/C=C\C/C(=N\C(\C=C/C)=C/C)C1CCC1.CC1CCCCC[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.

What is the InChIKey of (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione?

The InChIKey is MLQCHBCIOBPZEU-DSJBVTIMSA-N. The full InChI is InChI=1S/C20H37NO3.C15H23N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-4-7-12-15(13-10-8-11-13)16-14(6-3)9-5-2/h14-17,22H,6-13H2,1-5H3,(H,21,23);4-7,9,13H,8,10-12H2,1-3H3/b;7-4-,9-5-,14-6-,16-15+/t14?,15-,16?,17?;/m0./s1.

What are the key properties of (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione?

(Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione has a molecular weight of 556.88 g/mol, XLogP of 8.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione is sourced from PubChem (CID 142247824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).