[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

C40H48O7 — CID 161330207

About [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 161330207) has the molecular formula C40H48O7 and a molecular weight of 640.82 g/mol. Its IUPAC name is [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 161330207
• Molecular Formula: C40H48O7
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.34
• IUPAC Name: [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=C)OCOc1cc(OCOC(=O)C(=C)CO)cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)c1
• InChI: InChI=1S/C40H48O7/c1-5-6-7-8-31-9-11-32(12-10-31)33-13-15-34(16-14-33)35-17-19-36(20-18-35)37-21-38(45-26-44-30(4)28(2)24-41)23-39(22-37)46-27-47-40(43)29(3)25-42/h13-23,31-32,41-42H,2-12,24-27H2,1H3
• InChIKey: VLHVHYJSIULACX-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate (CID 161330207) is [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=C)OCOc1cc(OCOC(=O)C(=C)CO)cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)c1.

What is the InChIKey of [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is VLHVHYJSIULACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O7/c1-5-6-7-8-31-9-11-32(12-10-31)33-13-15-34(16-14-33)35-17-19-36(20-18-35)37-21-38(45-26-44-30(4)28(2)24-41)23-39(22-37)46-27-47-40(43)29(3)25-42/h13-23,31-32,41-42H,2-12,24-27H2,1H3.

What are the key properties of [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?

[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 640.82 g/mol, XLogP of 8.72, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 161330207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).