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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol
CID 70589053
(E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid
CID 102632738
2-[(2-hydroxycyclohexyl)-methylamino]cycloheptan-1-ol
CID 102635791
trans-(1S,2S)-2-[cyclohexyl(methyl)amino]cyclohexan-1-ol
CID 93317461
bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate
CID 70589650
(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 70590961
(2R,5S)-5-[(2-hydroxycyclohexyl)-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945805
2-[(2-hydroxycycloheptyl)-prop-2-enylamino]acetic acid
CID 79275648
(2R)-3-(dimethylamino)cyclohexane-1,2-diol;3-(dimethylamino)cyclohexane-1,2-diol
CID 157254014
2-[(2-hydroxycyclohexyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 102631714
2-cycloheptyl-N-(2-hydroxycyclohexyl)-N-methylacetamide
CID 102635605
tert-butyl-[(1R,2S)-2-hydroxycyclohexyl]carbamic acid
CID 69297604

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).