[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate

C40H62O6 — CID 153304332

IUPAC[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)COC(=O)C(=C)COC(C)C(C)O
InChIInChI=1S/C40H62O6/c1-7-8-9-10-32-13-17-35(18-14-32)37-21-23-38(24-22-37)36-19-15-33(16-20-36)11-12-34(26-45-39(42)28(2)3)27-46-40(43)29(4)25-44-31(6)30(5)41/h15-16,19-20,30-32,34-35,37-38,41H,2,4,7-14,17-18,21-27H2,1,3,5-6H3
InChIKeyALVRNKAOGAZQQM-UHFFFAOYSA-N
MW638.93 g/mol
LogP8.90
Rot. Bonds19

About [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate (PubChem CID 153304332) has the molecular formula C40H62O6 and a molecular weight of 638.93 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate
PubChem CID153304332
Molecular FormulaC40H62O6
Molecular Weight638.93 g/mol
Exact Mass638.45
IUPAC Name[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)COC(=O)C(=C)COC(C)C(C)O
InChIInChI=1S/C40H62O6/c1-7-8-9-10-32-13-17-35(18-14-32)37-21-23-38(24-22-37)36-19-15-33(16-20-36)11-12-34(26-45-39(42)28(2)3)27-46-40(43)29(4)25-44-31(6)30(5)41/h15-16,19-20,30-32,34-35,37-38,41H,2,4,7-14,17-18,21-27H2,1,3,5-6H3
InChIKeyALVRNKAOGAZQQM-UHFFFAOYSA-N
XLogP8.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate
CID 149296614
[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
CID 153034598
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 142282403
[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147471768
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
CID 138711035
[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate
CID 148984226

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate?
The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate (CID 153304332) is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)COC(=O)C(=C)COC(C)C(C)O.
What is the InChIKey of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate?
The InChIKey is ALVRNKAOGAZQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O6/c1-7-8-9-10-32-13-17-35(18-14-32)37-21-23-38(24-22-37)36-19-15-33(16-20-36)11-12-34(26-45-39(42)28(2)3)27-46-40(43)29(4)25-44-31(6)30(5)41/h15-16,19-20,30-32,34-35,37-38,41H,2,4,7-14,17-18,21-27H2,1,3,5-6H3.
What are the key properties of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate?
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate has a molecular weight of 638.93 g/mol, XLogP of 8.90, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate is sourced from PubChem (CID 153304332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).