(Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol

C13H23NO5 — CID 54603531

IUPAC(Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol
SMILESCC(C)NC1CCCCC1O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H19NO.C4H4O4/c1-7(2)10-8-5-3-4-6-9(8)11;5-3(6)1-2-4(7)8/h7-11H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKILGPTPTWWGOOM-BTJKTKAUSA-N
MW273.33 g/mol
LogP1.00
Rot. Bonds4

About (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol

(Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol (PubChem CID 54603531) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol
PubChem CID54603531
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol
SMILESCC(C)NC1CCCCC1O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H19NO.C4H4O4/c1-7(2)10-8-5-3-4-6-9(8)11;5-3(6)1-2-4(7)8/h7-11H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKILGPTPTWWGOOM-BTJKTKAUSA-N
XLogP1.00
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol?
The IUPAC name of (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol (CID 54603531) is (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol is CC(C)NC1CCCCC1O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol?
The InChIKey is KILGPTPTWWGOOM-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H19NO.C4H4O4/c1-7(2)10-8-5-3-4-6-9(8)11;5-3(6)1-2-4(7)8/h7-11H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol?
(Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol has a molecular weight of 273.33 g/mol, XLogP of 1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol is sourced from PubChem (CID 54603531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).