2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

C46H76O7 — CID 67600996

About 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (PubChem CID 67600996) has the molecular formula C46H76O7 and a molecular weight of 741.11 g/mol. Its IUPAC name is 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
• PubChem CID: 67600996
• Molecular Formula: C46H76O7
• Molecular Weight: 741.11 g/mol
• Exact Mass: 740.56
• IUPAC Name: 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
• SMILES: C=C(CC=C(C)C(=O)O)C(=O)OC1CCCCO1.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
• InChI: InChI=1S/C33H58O2.C13H18O5/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-9(12(14)15)6-7-10(2)13(16)18-11-5-3-4-8-17-11/h28-30H,1-27H2,(H,34,35);6,11H,2-5,7-8H2,1H3,(H,14,15)
• InChIKey: LXSWABZXHHZDNR-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.11
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

The IUPAC name of 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (CID 67600996) is 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.

What is the SMILES notation for 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

The canonical SMILES for 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is C=C(CC=C(C)C(=O)O)C(=O)OC1CCCCO1.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1.

What is the InChIKey of 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

The InChIKey is LXSWABZXHHZDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2.C13H18O5/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-9(12(14)15)6-7-10(2)13(16)18-11-5-3-4-8-17-11/h28-30H,1-27H2,(H,34,35);6,11H,2-5,7-8H2,1H3,(H,14,15).

What are the key properties of 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid has a molecular weight of 741.11 g/mol, XLogP of 12.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is sourced from PubChem (CID 67600996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).