2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol

C32H50O5 — CID 145411775

About 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol

2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol (PubChem CID 145411775) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol
• PubChem CID: 145411775
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol
• SMILES: C=C(C=O)CO.C=C(CO)C(=C)OCC(COC)c1ccc(CCC2CCC(CCCCC)CC2)cc1
• InChI: InChI=1S/C28H44O3.C4H6O2/c1-5-6-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)28(20-30-4)21-31-23(3)22(2)19-29;1-4(2-5)3-6/h15-18,24-25,28-29H,2-3,5-14,19-21H2,1,4H3;2,6H,1,3H2
• InChIKey: QTPXOFMSMBRGHS-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol?

The IUPAC name of 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol (CID 145411775) is 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol.

What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol?

The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol is C=C(C=O)CO.C=C(CO)C(=C)OCC(COC)c1ccc(CCC2CCC(CCCCC)CC2)cc1.

What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol?

The InChIKey is QTPXOFMSMBRGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3.C4H6O2/c1-5-6-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)28(20-30-4)21-31-23(3)22(2)19-29;1-4(2-5)3-6/h15-18,24-25,28-29H,2-3,5-14,19-21H2,1,4H3;2,6H,1,3H2.

What are the key properties of 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol?

2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol has a molecular weight of 514.75 g/mol, XLogP of 6.55, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol is sourced from PubChem (CID 145411775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).