[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate

C30H40O8 — CID 139525163

About [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate (PubChem CID 139525163) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate
• PubChem CID: 139525163
• Molecular Formula: C30H40O8
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.27
• IUPAC Name: [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate
• SMILES: C=C(CO)C(=O)OCC(COC(=O)C(C)CO)c1ccc(O/C=C\OC2=CC=C(CCCCC)CC2)cc1
• InChI: InChI=1S/C30H40O8/c1-4-5-6-7-24-8-12-27(13-9-24)35-16-17-36-28-14-10-25(11-15-28)26(20-37-29(33)22(2)18-31)21-38-30(34)23(3)19-32/h8,10-12,14-17,23,26,31-32H,2,4-7,9,13,18-21H2,1,3H3/b17-16-
• InChIKey: PUYHZSWJOPVSMD-MSUUIHNZSA-N
• XLogP: 5.08
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate?

The IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate (CID 139525163) is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate.

What is the SMILES notation for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate?

The canonical SMILES for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate is C=C(CO)C(=O)OCC(COC(=O)C(C)CO)c1ccc(O/C=C\OC2=CC=C(CCCCC)CC2)cc1.

What is the InChIKey of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate?

The InChIKey is PUYHZSWJOPVSMD-MSUUIHNZSA-N. The full InChI is InChI=1S/C30H40O8/c1-4-5-6-7-24-8-12-27(13-9-24)35-16-17-36-28-14-10-25(11-15-28)26(20-37-29(33)22(2)18-31)21-38-30(34)23(3)19-32/h8,10-12,14-17,23,26,31-32H,2,4-7,9,13,18-21H2,1,3H3/b17-16-.

What are the key properties of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate?

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate has a molecular weight of 528.64 g/mol, XLogP of 5.08, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[(Z)-2-(4-pentylcyclohexa-1,3-dien-1-yl)oxyethenoxy]phenyl]propyl] 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 139525163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).