formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane

C30H53F3O5 — CID 142282140

About formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane

formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane (PubChem CID 142282140) has the molecular formula C30H53F3O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane.

Molecular Properties

• Compound Name: formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
• PubChem CID: 142282140
• Molecular Formula: C30H53F3O5
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.38
• IUPAC Name: formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
• SMILES: C=C(C)CC(COC)C1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1.C=C(C=O)CO.C=O.CO
• InChI: InChI=1S/C24H41F3O.C4H6O2.CH4O.CH2O/c1-18(2)16-23(17-28-3)22-13-11-21(12-14-22)20-9-7-19(8-10-20)6-4-5-15-24(25,26)27;1-4(2-5)3-6;2*1-2/h19-23H,1,4-17H2,2-3H3;2,6H,1,3H2;2H,1H3;1H2
• InChIKey: RUPVZGDILFYJBX-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane?

The IUPAC name of formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane (CID 142282140) is formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane.

What is the SMILES notation for formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane?

The canonical SMILES for formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane is C=C(C)CC(COC)C1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1.C=C(C=O)CO.C=O.CO.

What is the InChIKey of formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane?

The InChIKey is RUPVZGDILFYJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F3O.C4H6O2.CH4O.CH2O/c1-18(2)16-23(17-28-3)22-13-11-21(12-14-22)20-9-7-19(8-10-20)6-4-5-15-24(25,26)27;1-4(2-5)3-6;2*1-2/h19-23H,1,4-17H2,2-3H3;2,6H,1,3H2;2H,1H3;1H2.

What are the key properties of formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane?

formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane has a molecular weight of 550.74 g/mol, XLogP of 7.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 142282140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).