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

C23H36N2O7 — CID 45271678

IUPAC(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNNC(C)(C)C)[C@@H]2CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H32N2O3.C4H4O4/c1-12-7-6-10-19(5)16(24-19)15-13(9-8-12)14(17(22)23-15)11-20-21-18(2,3)4;5-3(6)1-2-4(7)8/h7,13-16,20-21H,6,8-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b12-7+;2-1+/t13-,14-,15-,16-,19+;/m0./s1
InChIKeyHXXRHQUAACYUIB-KWJQBKATSA-N
MW452.55 g/mol
LogP2.43
Rot. Bonds5

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

(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 45271678) has the molecular formula C23H36N2O7 and a molecular weight of 452.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-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,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID45271678
Molecular FormulaC23H36N2O7
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Name(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNNC(C)(C)C)[C@@H]2CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H32N2O3.C4H4O4/c1-12-7-6-10-19(5)16(24-19)15-13(9-8-12)14(17(22)23-15)11-20-21-18(2,3)4;5-3(6)1-2-4(7)8/h7,13-16,20-21H,6,8-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b12-7+;2-1+/t13-,14-,15-,16-,19+;/m0./s1
InChIKeyHXXRHQUAACYUIB-KWJQBKATSA-N
XLogP2.43
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 45273414
(E)-but-2-enedioic acid;(1S,2R,4R,11S,12R)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71455956
N-[[(1S,2S,4S,7Z,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
CID 163004076
12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 72975075
(1R,2S,4R,7E,11S,12R)-12-(ethoxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71766593
(1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 11438632
(1S,2S,4R,7Z,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71718431
(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde
CID 71766735
(1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 140918607
(4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 11302455
(1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 77461120
(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 71719032

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-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,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 45271678) is (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-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,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-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,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNNC(C)(C)C)[C@@H]2CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is HXXRHQUAACYUIB-KWJQBKATSA-N. The full InChI is InChI=1S/C19H32N2O3.C4H4O4/c1-12-7-6-10-19(5)16(24-19)15-13(9-8-12)14(17(22)23-15)11-20-21-18(2,3)4;5-3(6)1-2-4(7)8/h7,13-16,20-21H,6,8-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b12-7+;2-1+/t13-,14-,15-,16-,19+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 452.55 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 45271678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).