2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate

C40H62O8 — CID 88695133

About 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate

2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate (PubChem CID 88695133) has the molecular formula C40H62O8 and a molecular weight of 670.93 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate.

Molecular Properties

• Compound Name: 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate
• PubChem CID: 88695133
• Molecular Formula: C40H62O8
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.44
• IUPAC Name: 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate
• SMILES: C=C(C)C(=O)OC.C=C(C=C(C)c1ccccc1)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(CC(=O)O)C(=O)O
• InChI: InChI=1S/C30H48O2.C5H6O4.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32-30(31)28(3)26-27(2)29-23-20-19-21-24-29;1-3(5(8)9)2-4(6)7;1-4(2)5(6)7-3/h19-21,23-24,26H,3-18,22,25H2,1-2H3;1-2H2,(H,6,7)(H,8,9);1H2,2-3H3
• InChIKey: BZLQZTZXNKJHFM-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate?

The IUPAC name of 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate (CID 88695133) is 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate.

What is the SMILES notation for 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate?

The canonical SMILES for 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate is C=C(C)C(=O)OC.C=C(C=C(C)c1ccccc1)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(CC(=O)O)C(=O)O.

What is the InChIKey of 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate?

The InChIKey is BZLQZTZXNKJHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2.C5H6O4.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32-30(31)28(3)26-27(2)29-23-20-19-21-24-29;1-3(5(8)9)2-4(6)7;1-4(2)5(6)7-3/h19-21,23-24,26H,3-18,22,25H2,1-2H3;1-2H2,(H,6,7)(H,8,9);1H2,2-3H3.

What are the key properties of 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate?

2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate has a molecular weight of 670.93 g/mol, XLogP of 10.29, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate is sourced from PubChem (CID 88695133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).