(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol

C19H35NO6 — CID 20840735

IUPAC(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol
SMILESCC(C)(C)NCC(O)COC1CCCCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H31NO2.C4H4O4/c1-15(2,3)16-11-13(17)12-18-14-9-7-5-4-6-8-10-14;5-3(6)1-2-4(7)8/h13-14,16-17H,4-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXZWFCAJKACASKR-BTJKTKAUSA-N
MW373.49 g/mol
LogP2.58
Rot. Bonds7

About (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol

(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol (PubChem CID 20840735) has the molecular formula C19H35NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol
PubChem CID20840735
Molecular FormulaC19H35NO6
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Name(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol
SMILESCC(C)(C)NCC(O)COC1CCCCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H31NO2.C4H4O4/c1-15(2,3)16-11-13(17)12-18-14-9-7-5-4-6-8-10-14;5-3(6)1-2-4(7)8/h13-14,16-17H,4-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXZWFCAJKACASKR-BTJKTKAUSA-N
XLogP2.58
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 52.58
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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Related Compounds

(E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol
CID 6447189
2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-2-methylpropanamide
CID 61218646
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
CID 20840940
1-cyclohexyloxy-3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propan-2-ol
CID 103828788
1-(tert-butylamino)-3-(3,4-dimethylcyclohexyl)oxypropan-2-ol
CID 115476156
(2R)-1-cyclohexyloxy-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 90381402
1-(tert-butylamino)-3-(oxolan-3-yloxy)propan-2-ol
CID 115476122
1-cyclohexyloxy-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760353
1-[(3-cyclopentyloxy-2-hydroxypropyl)amino]-4,4-dimethylpentan-2-ol
CID 107152057
(E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile
CID 110181617
[3-(tert-butylamino)-2-hydroxypropyl] cyclobutanecarboxylate
CID 14856226
1-cyclohexyloxy-3-(cyclopentylamino)propan-2-ol;hydrochloride
CID 44782577

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol (CID 20840735) is (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol is CC(C)(C)NCC(O)COC1CCCCCCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol?
The InChIKey is XZWFCAJKACASKR-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H31NO2.C4H4O4/c1-15(2,3)16-11-13(17)12-18-14-9-7-5-4-6-8-10-14;5-3(6)1-2-4(7)8/h13-14,16-17H,4-12H2,1-3H3;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-cyclooctyloxypropan-2-ol?
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol has a molecular weight of 373.49 g/mol, XLogP of 2.58, 7 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-cyclooctyloxypropan-2-ol is sourced from PubChem (CID 20840735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).