methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate

C25H42O5 — CID 90826979

About methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate

methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 90826979) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
• PubChem CID: 90826979
• Molecular Formula: C25H42O5
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.30
• IUPAC Name: methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
• SMILES: CCCCCCCC1(CC[C@H]2C=CC(O)C2CC=CCCCC(=O)OC)OCCO1
• InChI: InChI=1S/C25H42O5/c1-3-4-5-8-11-17-25(29-19-20-30-25)18-16-21-14-15-23(26)22(21)12-9-6-7-10-13-24(27)28-2/h6,9,14-15,21-23,26H,3-5,7-8,10-13,16-20H2,1-2H3/t21-,22?,23?/m1/s1
• InChIKey: KNJXBCKTZASZQG-DDRJZQQSSA-N
• XLogP: 5.32
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate?

The IUPAC name of methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate (CID 90826979) is methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate?

The canonical SMILES for methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate is CCCCCCCC1(CC[C@H]2C=CC(O)C2CC=CCCCC(=O)OC)OCCO1.

What is the InChIKey of methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate?

The InChIKey is KNJXBCKTZASZQG-DDRJZQQSSA-N. The full InChI is InChI=1S/C25H42O5/c1-3-4-5-8-11-17-25(29-19-20-30-25)18-16-21-14-15-23(26)22(21)12-9-6-7-10-13-24(27)28-2/h6,9,14-15,21-23,26H,3-5,7-8,10-13,16-20H2,1-2H3/t21-,22?,23?/m1/s1.

What are the key properties of methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate?

methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 422.61 g/mol, XLogP of 5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 90826979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).