[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate

C32H54O6 — CID 147596987

About [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate (PubChem CID 147596987) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate.

Molecular Properties

• Compound Name: [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
• PubChem CID: 147596987
• Molecular Formula: C32H54O6
• Molecular Weight: 534.78 g/mol
• Exact Mass: 534.39
• IUPAC Name: [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
• SMILES: C=C(COC)C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(=C)C(C)O
• InChI: InChI=1S/C32H54O6/c1-6-7-8-9-26-12-16-29(17-13-26)30-18-14-27(15-19-30)10-11-28(21-37-31(34)23(2)20-36-5)22-38-32(35)24(3)25(4)33/h25-30,33H,2-3,6-22H2,1,4-5H3
• InChIKey: FZJOKJMJGBTNEY-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.78
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate?

The IUPAC name of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate (CID 147596987) is [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate.

What is the SMILES notation for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate?

The canonical SMILES for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate is C=C(COC)C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(=C)C(C)O.

What is the InChIKey of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate?

The InChIKey is FZJOKJMJGBTNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O6/c1-6-7-8-9-26-12-16-29(17-13-26)30-18-14-27(15-19-30)10-11-28(21-37-31(34)23(2)20-36-5)22-38-32(35)24(3)25(4)33/h25-30,33H,2-3,6-22H2,1,4-5H3.

What are the key properties of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate?

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate has a molecular weight of 534.78 g/mol, XLogP of 6.80, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 147596987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).