2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal

C44H62O3 — CID 142282721

About 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal

2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal (PubChem CID 142282721) has the molecular formula C44H62O3 and a molecular weight of 638.98 g/mol. Its IUPAC name is 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal.

Molecular Properties

• Compound Name: 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal
• PubChem CID: 142282721
• Molecular Formula: C44H62O3
• Molecular Weight: 638.98 g/mol
• Exact Mass: 638.47
• IUPAC Name: 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal
• SMILES: C=C(C)C=O.CCCCCC1CCC(C2CCC(c3ccc(CCc4ccc5cc(CC(CO)COC)ccc5c4)cc3)CC2)CC1
• InChI: InChI=1S/C40H56O2.C4H6O/c1-3-4-5-6-30-9-15-35(16-10-30)37-21-23-38(24-22-37)36-17-11-31(12-18-36)7-8-32-13-19-40-27-33(14-20-39(40)26-32)25-34(28-41)29-42-2;1-4(2)3-5/h11-14,17-20,26-27,30,34-35,37-38,41H,3-10,15-16,21-25,28-29H2,1-2H3;3H,1H2,2H3
• InChIKey: FUBASIGDMBPMIL-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.98
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal?

The IUPAC name of 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal (CID 142282721) is 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal.

What is the SMILES notation for 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal?

The canonical SMILES for 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal is C=C(C)C=O.CCCCCC1CCC(C2CCC(c3ccc(CCc4ccc5cc(CC(CO)COC)ccc5c4)cc3)CC2)CC1.

What is the InChIKey of 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal?

The InChIKey is FUBASIGDMBPMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O2.C4H6O/c1-3-4-5-6-30-9-15-35(16-10-30)37-21-23-38(24-22-37)36-17-11-31(12-18-36)7-8-32-13-19-40-27-33(14-20-39(40)26-32)25-34(28-41)29-42-2;1-4(2)3-5/h11-14,17-20,26-27,30,34-35,37-38,41H,3-10,15-16,21-25,28-29H2,1-2H3;3H,1H2,2H3.

What are the key properties of 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal?

2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal has a molecular weight of 638.98 g/mol, XLogP of 10.84, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal is sourced from PubChem (CID 142282721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).