7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol

C28H38O3 — CID 91285718

About 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol

7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol (PubChem CID 91285718) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol.

Molecular Properties

• Compound Name: 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol
• PubChem CID: 91285718
• Molecular Formula: C28H38O3
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.28
• IUPAC Name: 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol
• SMILES: CCC(=CC=C(C)C(O)(CC)CC)c1cccc(CCc2ccc(CO)c(CO)c2)c1
• InChI: InChI=1S/C28H38O3/c1-5-24(15-11-21(4)28(31,6-2)7-3)25-10-8-9-22(17-25)12-13-23-14-16-26(19-29)27(18-23)20-30/h8-11,14-18,29-31H,5-7,12-13,19-20H2,1-4H3
• InChIKey: NUDDKOAWNVDVAC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol?

The IUPAC name of 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol (CID 91285718) is 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol.

What is the SMILES notation for 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol?

The canonical SMILES for 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol is CCC(=CC=C(C)C(O)(CC)CC)c1cccc(CCc2ccc(CO)c(CO)c2)c1.

What is the InChIKey of 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol?

The InChIKey is NUDDKOAWNVDVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-5-24(15-11-21(4)28(31,6-2)7-3)25-10-8-9-22(17-25)12-13-23-14-16-26(19-29)27(18-23)20-30/h8-11,14-18,29-31H,5-7,12-13,19-20H2,1-4H3.

What are the key properties of 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol?

7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol has a molecular weight of 422.61 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol is sourced from PubChem (CID 91285718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).