[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate

C39H63NO4 — CID 142282403

IUPAC[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCC1CCC(C2CCC(c3ccc(CCCCC)cc3)CC2)CC1)COC(O)C(=C)CN(C)C
InChIInChI=1S/C39H63NO4/c1-7-8-9-11-31-14-18-34(19-15-31)36-22-24-37(25-23-36)35-20-16-32(17-21-35)12-10-13-33(27-43-38(41)29(2)3)28-44-39(42)30(4)26-40(5)6/h14-15,18-19,32-33,35-37,39,42H,2,4,7-13,16-17,20-28H2,1,3,5-6H3
InChIKeyVHPQVIFGMGNZOP-UHFFFAOYSA-N
MW609.94 g/mol
LogP8.86
Rot. Bonds19

About [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate

[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate (PubChem CID 142282403) has the molecular formula C39H63NO4 and a molecular weight of 609.94 g/mol. Its IUPAC name is [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
PubChem CID142282403
Molecular FormulaC39H63NO4
Molecular Weight609.94 g/mol
Exact Mass609.48
IUPAC Name[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCC1CCC(C2CCC(c3ccc(CCCCC)cc3)CC2)CC1)COC(O)C(=C)CN(C)C
InChIInChI=1S/C39H63NO4/c1-7-8-9-11-31-14-18-34(19-15-31)36-22-24-37(25-23-36)35-20-16-32(17-21-35)12-10-13-33(27-43-38(41)29(2)3)28-44-39(42)30(4)26-40(5)6/h14-15,18-19,32-33,35-37,39,42H,2,4,7-13,16-17,20-28H2,1,3,5-6H3
InChIKeyVHPQVIFGMGNZOP-UHFFFAOYSA-N
XLogP8.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate
CID 153304332
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate
CID 149296614
[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-(methoxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentan-1-ol
CID 142282850
[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate
CID 138529164
[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
CID 153034598
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]-2-[5-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]oxan-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244593
[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147471768
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
N,2-dimethyl-N-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]prop-2-enamide
CID 134246489
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate (CID 142282403) is [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCC1CCC(C2CCC(c3ccc(CCCCC)cc3)CC2)CC1)COC(O)C(=C)CN(C)C.
What is the InChIKey of [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate?
The InChIKey is VHPQVIFGMGNZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63NO4/c1-7-8-9-11-31-14-18-34(19-15-31)36-22-24-37(25-23-36)35-20-16-32(17-21-35)12-10-13-33(27-43-38(41)29(2)3)28-44-39(42)30(4)26-40(5)6/h14-15,18-19,32-33,35-37,39,42H,2,4,7-13,16-17,20-28H2,1,3,5-6H3.
What are the key properties of [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate?
[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate has a molecular weight of 609.94 g/mol, XLogP of 8.86, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 142282403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).