(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C25H39NO7 — CID 71719031

IUPAC(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCCCCCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C\CC[C@@]1(C)O[C@@H]21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H35NO3.C4H4O4/c1-5-6-7-13-22(4)14-17-16-11-10-15(2)9-8-12-21(3)19(25-21)18(16)24-20(17)23;5-3(6)1-2-4(7)8/h9,16-19H,5-8,10-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b15-9-;2-1+/t16-,17-,18-,19-,21+;/m0./s1
InChIKeyWYKHHUJTXWLFKS-LRDGQRIHSA-N
MW465.59 g/mol
LogP3.66
Rot. Bonds8

About (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 71719031) has the molecular formula C25H39NO7 and a molecular weight of 465.59 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID71719031
Molecular FormulaC25H39NO7
Molecular Weight465.59 g/mol
Exact Mass465.27
IUPAC Name(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCCCCCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C\CC[C@@]1(C)O[C@@H]21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H35NO3.C4H4O4/c1-5-6-7-13-22(4)14-17-16-11-10-15(2)9-8-12-21(3)19(25-21)18(16)24-20(17)23;5-3(6)1-2-4(7)8/h9,16-19H,5-8,10-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b15-9-;2-1+/t16-,17-,18-,19-,21+;/m0./s1
InChIKeyWYKHHUJTXWLFKS-LRDGQRIHSA-N
XLogP3.66
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 71719031) is (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is CCCCCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C\CC[C@@]1(C)O[C@@H]21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is WYKHHUJTXWLFKS-LRDGQRIHSA-N. The full InChI is InChI=1S/C21H35NO3.C4H4O4/c1-5-6-7-13-22(4)14-17-16-11-10-15(2)9-8-12-21(3)19(25-21)18(16)24-20(17)23;5-3(6)1-2-4(7)8/h9,16-19H,5-8,10-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b15-9-;2-1+/t16-,17-,18-,19-,21+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 465.59 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 71719031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).