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

C32H54O5 — CID 146810399

IUPAC[2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C=C(C)C)C(C)O
InChIInChI=1S/C32H54O5/c1-6-7-8-9-26-12-16-29(17-13-26)30-18-14-27(15-19-30)10-11-28(21-36-31(34)20-23(2)3)22-37-32(35)24(4)25(5)33/h20,25-30,33H,4,6-19,21-22H2,1-3,5H3
InChIKeyRZYHGLHNNHXGSV-UHFFFAOYSA-N
MW518.78 g/mol
LogP7.57
Rot. Bonds15

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

[2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate (PubChem CID 146810399) has the molecular formula C32H54O5 and a molecular weight of 518.78 g/mol. Its IUPAC name is [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
PubChem CID146810399
Molecular FormulaC32H54O5
Molecular Weight518.78 g/mol
Exact Mass518.40
IUPAC Name[2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C=C(C)C)C(C)O
InChIInChI=1S/C32H54O5/c1-6-7-8-9-26-12-16-29(17-13-26)30-18-14-27(15-19-30)10-11-28(21-36-31(34)20-23(2)3)22-37-32(35)24(4)25(5)33/h20,25-30,33H,4,6-19,21-22H2,1-3,5H3
InChIKeyRZYHGLHNNHXGSV-UHFFFAOYSA-N
XLogP7.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate with MolForge

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Related Compounds

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
CID 147596987
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
CID 146784418
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylidenebutanoate
CID 138711008
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate
CID 134245292
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate
CID 148984226
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate
CID 138710838
[3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246716
[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 138529261
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244441

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate?
The IUPAC name of [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate (CID 146810399) is [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C=C(C)C)C(C)O.
What is the InChIKey of [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate?
The InChIKey is RZYHGLHNNHXGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O5/c1-6-7-8-9-26-12-16-29(17-13-26)30-18-14-27(15-19-30)10-11-28(21-36-31(34)20-23(2)3)22-37-32(35)24(4)25(5)33/h20,25-30,33H,4,6-19,21-22H2,1-3,5H3.
What are the key properties of [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate?
[2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate has a molecular weight of 518.78 g/mol, XLogP of 7.57, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 146810399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).