(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol

C21H39NO6 — CID 20840940

IUPAC(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H35NO2.C4H4O4/c1-12(2)15-8-7-13(3)9-16(15)20-11-14(19)10-18-17(4,5)6;5-3(6)1-2-4(7)8/h12-16,18-19H,7-11H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHNDQHJXNRRKYBP-BTJKTKAUSA-N
MW401.54 g/mol
LogP2.92
Rot. Bonds8

About (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol

(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol (PubChem CID 20840940) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
PubChem CID20840940
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Name(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H35NO2.C4H4O4/c1-12(2)15-8-7-13(3)9-16(15)20-11-14(19)10-18-17(4,5)6;5-3(6)1-2-4(7)8/h12-16,18-19H,7-11H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHNDQHJXNRRKYBP-BTJKTKAUSA-N
XLogP2.92
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol
CID 20840735
tert-butyl-[(2R)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]azanium
CID 7058387
diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium
CID 124768566
1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
CID 3415162
(2S)-1-(4-methylpiperidin-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 11869272
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
N-tert-butyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybutan-1-amine
CID 62445917
N-tert-butyl-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybutan-1-amine
CID 63490385
(2S)-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid
CID 119943112
(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-morpholin-4-ylpropan-2-ol
CID 7058396
1-(4-ethylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol dichloride
CID 21237566
(2R)-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-morpholin-4-ylpropan-2-ol
CID 7058398

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol (CID 20840940) is (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol is CC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The InChIKey is HNDQHJXNRRKYBP-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H35NO2.C4H4O4/c1-12(2)15-8-7-13(3)9-16(15)20-11-14(19)10-18-17(4,5)6;5-3(6)1-2-4(7)8/h12-16,18-19H,7-11H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol has a molecular weight of 401.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 20840940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).