2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid

C32H52O6 — CID 68635532

About 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid

2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid (PubChem CID 68635532) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid
• PubChem CID: 68635532
• Molecular Formula: C32H52O6
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.38
• IUPAC Name: 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid
• SMILES: CC(C(=O)O)=C(OCCCCCC1(C)COC1)C12CC3CC(CC(OCCCCCC4(C)COC4)(C3)C1)C2
• InChI: InChI=1S/C32H52O6/c1-24(28(33)34)27(37-12-8-4-6-10-29(2)20-35-21-29)31-15-25-14-26(16-31)18-32(17-25,19-31)38-13-9-5-7-11-30(3)22-36-23-30/h25-26H,4-23H2,1-3H3,(H,33,34)
• InChIKey: COBHNVVNNAFGLN-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.76
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid?

The IUPAC name of 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid (CID 68635532) is 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid.

What is the SMILES notation for 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid?

The canonical SMILES for 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid is CC(C(=O)O)=C(OCCCCCC1(C)COC1)C12CC3CC(CC(OCCCCCC4(C)COC4)(C3)C1)C2.

What is the InChIKey of 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid?

The InChIKey is COBHNVVNNAFGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O6/c1-24(28(33)34)27(37-12-8-4-6-10-29(2)20-35-21-29)31-15-25-14-26(16-31)18-32(17-25,19-31)38-13-9-5-7-11-30(3)22-36-23-30/h25-26H,4-23H2,1-3H3,(H,33,34).

What are the key properties of 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid?

2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid has a molecular weight of 532.76 g/mol, XLogP of 6.91, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid is sourced from PubChem (CID 68635532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).