2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate

C34H44O5 — CID 146589542

About 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate

2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 146589542) has the molecular formula C34H44O5 and a molecular weight of 532.72 g/mol. Its IUPAC name is 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 146589542
• Molecular Formula: C34H44O5
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.32
• IUPAC Name: 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(/C=C\C(=C)c1ccc(-c2ccc(OCCC(C)(CO)CO)c(CCOC(=O)C(=C)C)c2)c(CC)c1)CC
• InChI: InChI=1S/C34H44O5/c1-8-25(5)10-11-26(6)28-12-14-31(27(9-2)20-28)29-13-15-32(38-19-17-34(7,22-35)23-36)30(21-29)16-18-39-33(37)24(3)4/h10-15,20-21,35-36H,3,5-6,8-9,16-19,22-23H2,1-2,4,7H3/b11-10-
• InChIKey: SPKHPOLRBVOKOJ-KHPPLWFESA-N
• XLogP: 6.87
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate (CID 146589542) is 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate is C=C(/C=C\C(=C)c1ccc(-c2ccc(OCCC(C)(CO)CO)c(CCOC(=O)C(=C)C)c2)c(CC)c1)CC.

What is the InChIKey of 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is SPKHPOLRBVOKOJ-KHPPLWFESA-N. The full InChI is InChI=1S/C34H44O5/c1-8-25(5)10-11-26(6)28-12-14-31(27(9-2)20-28)29-13-15-32(38-19-17-34(7,22-35)23-36)30(21-29)16-18-39-33(37)24(3)4/h10-15,20-21,35-36H,3,5-6,8-9,16-19,22-23H2,1-2,4,7H3/b11-10-.

What are the key properties of 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate?

2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 532.72 g/mol, XLogP of 6.87, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-ethyl-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 146589542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).