3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid

C37H48O10 — CID 134245161

About 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid

3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid (PubChem CID 134245161) has the molecular formula C37H48O10 and a molecular weight of 652.78 g/mol. Its IUPAC name is 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid
• PubChem CID: 134245161
• Molecular Formula: C37H48O10
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.32
• IUPAC Name: 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid
• SMILES: C=C(CC(=O)O)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CC(O)O)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c1
• InChI: InChI=1S/C37H48O10/c1-4-5-6-7-27-8-10-28(11-9-27)29-12-14-30(15-13-29)31-22-32(44-16-18-46-36(42)25(2)20-34(38)39)24-33(23-31)45-17-19-47-37(43)26(3)21-35(40)41/h12-15,22-24,27-28,34,38-39H,2-11,16-21H2,1H3,(H,40,41)
• InChIKey: LFERZIUPUCHLLX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid?

The IUPAC name of 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid (CID 134245161) is 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid.

What is the SMILES notation for 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid?

The canonical SMILES for 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CC(O)O)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c1.

What is the InChIKey of 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid?

The InChIKey is LFERZIUPUCHLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O10/c1-4-5-6-7-27-8-10-28(11-9-27)29-12-14-30(15-13-29)31-22-32(44-16-18-46-36(42)25(2)20-34(38)39)24-33(23-31)45-17-19-47-37(43)26(3)21-35(40)41/h12-15,22-24,27-28,34,38-39H,2-11,16-21H2,1H3,(H,40,41).

What are the key properties of 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid?

3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid has a molecular weight of 652.78 g/mol, XLogP of 6.34, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid is sourced from PubChem (CID 134245161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).