but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate

C13H25NO6 — CID 70589651

IUPACbut-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate
SMILESCN(C)C1CCCCCC1O.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H19NO.C4H4O4.H2O/c1-10(2)8-6-4-3-5-7-9(8)11;5-3(6)1-2-4(7)8;/h8-9,11H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2
InChIKeyGMBZPNOBCDAPQH-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.13
Rot. Bonds3

About but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate

but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate (PubChem CID 70589651) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate.

Molecular Properties

Compound Namebut-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate
PubChem CID70589651
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Namebut-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate
SMILESCN(C)C1CCCCCC1O.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H19NO.C4H4O4.H2O/c1-10(2)8-6-4-3-5-7-9(8)11;5-3(6)1-2-4(7)8;/h8-9,11H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2
InChIKeyGMBZPNOBCDAPQH-UHFFFAOYSA-N
XLogP0.13
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.13
H-Bond Donors ≤ 53
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 but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate?
The IUPAC name of but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate (CID 70589651) is but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate.
What is the SMILES notation for but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate?
The canonical SMILES for but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate is CN(C)C1CCCCCC1O.O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate?
The InChIKey is GMBZPNOBCDAPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C4H4O4.H2O/c1-10(2)8-6-4-3-5-7-9(8)11;5-3(6)1-2-4(7)8;/h8-9,11H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2.
What are the key properties of but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate?
but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate has a molecular weight of 291.34 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate is sourced from PubChem (CID 70589651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).