(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

C33H40O12S2 — CID 59914316

About (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 59914316) has the molecular formula C33H40O12S2 and a molecular weight of 692.80 g/mol. Its IUPAC name is (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 59914316
• Molecular Formula: C33H40O12S2
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.20
• IUPAC Name: (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
• SMILES: CSCCOCC(COc1ccc(Cc2ccc(OCC(COCCSC)OC(=O)/C=C\C(=O)O)cc2)cc1)OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C33H40O12S2/c1-46-17-15-40-20-28(44-32(38)13-11-30(34)35)22-42-26-7-3-24(4-8-26)19-25-5-9-27(10-6-25)43-23-29(21-41-16-18-47-2)45-33(39)14-12-31(36)37/h3-14,28-29H,15-23H2,1-2H3,(H,34,35)(H,36,37)/b13-11-,14-12-
• InChIKey: DOIAYPUGEYQWOH-XSYHWHKQSA-N
• XLogP: 3.90
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (CID 59914316) is (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is CSCCOCC(COc1ccc(Cc2ccc(OCC(COCCSC)OC(=O)/C=C\C(=O)O)cc2)cc1)OC(=O)/C=C\C(=O)O.

What is the InChIKey of (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The InChIKey is DOIAYPUGEYQWOH-XSYHWHKQSA-N. The full InChI is InChI=1S/C33H40O12S2/c1-46-17-15-40-20-28(44-32(38)13-11-30(34)35)22-42-26-7-3-24(4-8-26)19-25-5-9-27(10-6-25)43-23-29(21-41-16-18-47-2)45-33(39)14-12-31(36)37/h3-14,28-29H,15-23H2,1-2H3,(H,34,35)(H,36,37)/b13-11-,14-12-.

What are the key properties of (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 692.80 g/mol, XLogP of 3.90, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenyl]methyl]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 59914316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).