(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate

C17H29NO6 — CID 6449146

IUPAC(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate
SMILESCN(C)CCOC(=O)CC1CCCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H25NO2.C4H4O4/c1-14(2)9-10-16-13(15)11-12-7-5-3-4-6-8-12;5-3(6)1-2-4(7)8/h12H,3-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyADRXUDOECUCYFV-WLHGVMLRSA-N
MW343.42 g/mol
LogP2.16
Rot. Bonds7

About (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate

(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate (PubChem CID 6449146) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate
PubChem CID6449146
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate
SMILESCN(C)CCOC(=O)CC1CCCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H25NO2.C4H4O4/c1-14(2)9-10-16-13(15)11-12-7-5-3-4-6-8-12;5-3(6)1-2-4(7)8/h12H,3-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyADRXUDOECUCYFV-WLHGVMLRSA-N
XLogP2.16
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate?
The IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate (CID 6449146) is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate?
The canonical SMILES for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate is CN(C)CCOC(=O)CC1CCCCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate?
The InChIKey is ADRXUDOECUCYFV-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H25NO2.C4H4O4/c1-14(2)9-10-16-13(15)11-12-7-5-3-4-6-8-12;5-3(6)1-2-4(7)8/h12H,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;2-(dimethylamino)ethyl 2-cycloheptylacetate?
(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate has a molecular weight of 343.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cycloheptylacetate is sourced from PubChem (CID 6449146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).