[2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate

C32H42O5 — CID 139507292

About [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate

[2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate (PubChem CID 139507292) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate
• PubChem CID: 139507292
• Molecular Formula: C32H42O5
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.30
• IUPAC Name: [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate
• SMILES: CC/C(=C\C=C\C(O)(CC)CC)c1cccc(CCc2ccc(COC(C)=O)c(C(C)OC(C)=O)c2)c1
• InChI: InChI=1S/C32H42O5/c1-7-28(14-11-19-32(35,8-2)9-3)29-13-10-12-26(20-29)15-16-27-17-18-30(22-36-24(5)33)31(21-27)23(4)37-25(6)34/h10-14,17-21,23,35H,7-9,15-16,22H2,1-6H3/b19-11+,28-14+
• InChIKey: ZYDXQZZZTREADV-IAFHBHBPSA-N
• XLogP: 7.06
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate?

The IUPAC name of [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate (CID 139507292) is [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate.

What is the SMILES notation for [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate?

The canonical SMILES for [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate is CC/C(=C\C=C\C(O)(CC)CC)c1cccc(CCc2ccc(COC(C)=O)c(C(C)OC(C)=O)c2)c1.

What is the InChIKey of [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate?

The InChIKey is ZYDXQZZZTREADV-IAFHBHBPSA-N. The full InChI is InChI=1S/C32H42O5/c1-7-28(14-11-19-32(35,8-2)9-3)29-13-10-12-26(20-29)15-16-27-17-18-30(22-36-24(5)33)31(21-27)23(4)37-25(6)34/h10-14,17-21,23,35H,7-9,15-16,22H2,1-6H3/b19-11+,28-14+.

What are the key properties of [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate?

[2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate has a molecular weight of 506.68 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-acetyloxyethyl)-4-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]phenyl]methyl acetate is sourced from PubChem (CID 139507292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).