1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one

C31H40O5 — CID 162959059

About 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one

1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one (PubChem CID 162959059) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one.

Molecular Properties

• Compound Name: 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one
• PubChem CID: 162959059
• Molecular Formula: C31H40O5
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.29
• IUPAC Name: 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one
• SMILES: CCCCCCC(O)CC(=O)CCc1ccc(OC)c(OCc2ccc3cc(O)cc(CC)c3c2)c1
• InChI: InChI=1S/C31H40O5/c1-4-6-7-8-9-26(32)20-27(33)14-11-22-12-15-30(35-3)31(17-22)36-21-23-10-13-25-19-28(34)18-24(5-2)29(25)16-23/h10,12-13,15-19,26,32,34H,4-9,11,14,20-21H2,1-3H3
• InChIKey: VFZUFYCQJUJUHS-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one?

The IUPAC name of 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one (CID 162959059) is 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one.

What is the SMILES notation for 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one?

The canonical SMILES for 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one is CCCCCCC(O)CC(=O)CCc1ccc(OC)c(OCc2ccc3cc(O)cc(CC)c3c2)c1.

What is the InChIKey of 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one?

The InChIKey is VFZUFYCQJUJUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5/c1-4-6-7-8-9-26(32)20-27(33)14-11-22-12-15-30(35-3)31(17-22)36-21-23-10-13-25-19-28(34)18-24(5-2)29(25)16-23/h10,12-13,15-19,26,32,34H,4-9,11,14,20-21H2,1-3H3.

What are the key properties of 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one?

1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one has a molecular weight of 492.66 g/mol, XLogP of 6.92, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one is sourced from PubChem (CID 162959059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).