(E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol

C18H33NO6 — CID 6447189

IUPAC(E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COC1CCCCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H29NO2.C4H4O4/c1-12(2)15-10-13(16)11-17-14-8-6-4-3-5-7-9-14;5-3(6)1-2-4(7)8/h12-16H,3-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBIITYLBOUVUQLG-WLHGVMLRSA-N
MW359.46 g/mol
LogP2.19
Rot. Bonds8

About (E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol

(E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol (PubChem CID 6447189) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol
PubChem CID6447189
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COC1CCCCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H29NO2.C4H4O4/c1-12(2)15-10-13(16)11-17-14-8-6-4-3-5-7-9-14;5-3(6)1-2-4(7)8/h12-16H,3-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBIITYLBOUVUQLG-WLHGVMLRSA-N
XLogP2.19
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.19
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

(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol
CID 20840735
ethyl 2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]propanoate
CID 61499198
1-[[(1S)-1-cycloheptylethyl]amino]-3-cyclopentyloxypropan-2-ol
CID 81391866
2-[(3-cyclopentyloxy-2-hydroxypropyl)amino]-N,N-dimethylpropanamide
CID 54950826
ethyl 2-[(3-cyclopentyloxy-2-hydroxypropyl)amino]propanoate
CID 54960187
2-[(3-cyclopentyloxy-2-hydroxypropyl)amino]-N-ethyl-N-methylpropanamide
CID 103108529
3-[(3-cyclohexyloxy-2-hydroxypropyl)amino]butan-1-ol
CID 83178126
2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-2-methylpropanamide
CID 61218646
1-cyclohexyloxy-3-(hexan-2-ylamino)propan-2-ol
CID 55049964
1-cyclopentyloxy-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 55251514
[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate
CID 140578719
1-cyclopentyloxy-3-(2-methoxypropylamino)propan-2-ol
CID 102697876

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol (CID 6447189) is (E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COC1CCCCCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is BIITYLBOUVUQLG-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H29NO2.C4H4O4/c1-12(2)15-10-13(16)11-17-14-8-6-4-3-5-7-9-14;5-3(6)1-2-4(7)8/h12-16H,3-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol?
(E)-but-2-enedioic acid;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 359.46 g/mol, XLogP of 2.19, 8 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;1-cyclooctyloxy-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 6447189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).