(E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol

C20H29NO6 — CID 70600783

IUPAC(E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol
SMILESCN(C)C(c1cccc(O)c1)[C@H]1CCCC[C@@]1(C)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H25NO2.C4H4O4/c1-16(19)10-5-4-9-14(16)15(17(2)3)12-7-6-8-13(18)11-12;5-3(6)1-2-4(7)8/h6-8,11,14-15,18-19H,4-5,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,15?,16-;/m1./s1
InChIKeyVKXQNMIWDJBUEF-FHZXAYHRSA-N
MW379.45 g/mol
LogP2.65
Rot. Bonds5

About (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol

(E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol (PubChem CID 70600783) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol
PubChem CID70600783
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name(E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol
SMILESCN(C)C(c1cccc(O)c1)[C@H]1CCCC[C@@]1(C)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H25NO2.C4H4O4/c1-16(19)10-5-4-9-14(16)15(17(2)3)12-7-6-8-13(18)11-12;5-3(6)1-2-4(7)8/h6-8,11,14-15,18-19H,4-5,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,15?,16-;/m1./s1
InChIKeyVKXQNMIWDJBUEF-FHZXAYHRSA-N
XLogP2.65
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol?
The IUPAC name of (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol (CID 70600783) is (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol?
The canonical SMILES for (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol is CN(C)C(c1cccc(O)c1)[C@H]1CCCC[C@@]1(C)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol?
The InChIKey is VKXQNMIWDJBUEF-FHZXAYHRSA-N. The full InChI is InChI=1S/C16H25NO2.C4H4O4/c1-16(19)10-5-4-9-14(16)15(17(2)3)12-7-6-8-13(18)11-12;5-3(6)1-2-4(7)8/h6-8,11,14-15,18-19H,4-5,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,15?,16-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol?
(E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol has a molecular weight of 379.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[dimethylamino-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl]phenol is sourced from PubChem (CID 70600783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).