bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol

C40H66O6 — CID 142281626

About bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol

bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol (PubChem CID 142281626) has the molecular formula C40H66O6 and a molecular weight of 642.96 g/mol. Its IUPAC name is bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol.

Molecular Properties

• Compound Name: bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol
• PubChem CID: 142281626
• Molecular Formula: C40H66O6
• Molecular Weight: 642.96 g/mol
• Exact Mass: 642.49
• IUPAC Name: bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol
• SMILES: C=C(C=O)CO.C=C(C=O)CO.CCCCCC1=CC2CCC(C3CCC(C4CCC(CCC(CO)CO)CC4)CC3)CC2C=C1
• InChI: InChI=1S/C32H54O2.2C4H6O2/c1-2-3-4-5-25-10-13-32-21-31(19-18-30(32)20-25)29-16-14-28(15-17-29)27-11-8-24(9-12-27)6-7-26(22-33)23-34;2*1-4(2-5)3-6/h10,13,20,24,26-34H,2-9,11-12,14-19,21-23H2,1H3;2*2,6H,1,3H2
• InChIKey: JHOSKKOEPWQVPN-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.96
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol?

The IUPAC name of bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol (CID 142281626) is bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol.

What is the SMILES notation for bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol?

The canonical SMILES for bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol is C=C(C=O)CO.C=C(C=O)CO.CCCCCC1=CC2CCC(C3CCC(C4CCC(CCC(CO)CO)CC4)CC3)CC2C=C1.

What is the InChIKey of bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol?

The InChIKey is JHOSKKOEPWQVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O2.2C4H6O2/c1-2-3-4-5-25-10-13-32-21-31(19-18-30(32)20-25)29-16-14-28(15-17-29)27-11-8-24(9-12-27)6-7-26(22-33)23-34;2*1-4(2-5)3-6/h10,13,20,24,26-34H,2-9,11-12,14-19,21-23H2,1H3;2*2,6H,1,3H2.

What are the key properties of bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol?

bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol has a molecular weight of 642.96 g/mol, XLogP of 7.56, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(hydroxymethyl)prop-2-enal);2-[2-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 142281626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).