4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid

C37H58N2O8 — CID 159662085

IUPAC4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid
SMILESCN(C)C[C@@H](c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1.O=C(O)/C=C/COO
InChIInChI=1S/C17H27NO2.C16H25NO2.C4H6O4/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-4(6)2-1-3-8-7/h7-10,16,19H,4-6,11-13H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2,7H,3H2,(H,5,6)/b;;2-1+/t16-;15-;/m00./s1
InChIKeyMSYBWWHCOQXOIW-HQCOYGAFSA-N
MW658.88 g/mol
LogP5.89
Rot. Bonds12

About 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid

4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid (PubChem CID 159662085) has the molecular formula C37H58N2O8 and a molecular weight of 658.88 g/mol. Its IUPAC name is 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid.

Molecular Properties

Compound Name4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid
PubChem CID159662085
Molecular FormulaC37H58N2O8
Molecular Weight658.88 g/mol
Exact Mass658.42
IUPAC Name4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid
SMILESCN(C)C[C@@H](c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1.O=C(O)/C=C/COO
InChIInChI=1S/C17H27NO2.C16H25NO2.C4H6O4/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-4(6)2-1-3-8-7/h7-10,16,19H,4-6,11-13H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2,7H,3H2,(H,5,6)/b;;2-1+/t16-;15-;/m00./s1
InChIKeyMSYBWWHCOQXOIW-HQCOYGAFSA-N
XLogP5.89
TPSA143.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 55.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid?
The IUPAC name of 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid (CID 159662085) is 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid.
What is the SMILES notation for 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid?
The canonical SMILES for 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid is CN(C)C[C@@H](c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1.O=C(O)/C=C/COO.
What is the InChIKey of 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid?
The InChIKey is MSYBWWHCOQXOIW-HQCOYGAFSA-N. The full InChI is InChI=1S/C17H27NO2.C16H25NO2.C4H6O4/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-4(6)2-1-3-8-7/h7-10,16,19H,4-6,11-13H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2,7H,3H2,(H,5,6)/b;;2-1+/t16-;15-;/m00./s1.
What are the key properties of 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid?
4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid has a molecular weight of 658.88 g/mol, XLogP of 5.89, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid is sourced from PubChem (CID 159662085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).