(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate

C20H25NO4 — CID 57130165

IUPAC(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate
SMILESC=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
InChIInChI=1S/C20H25NO4/c1-5-12(2)10-15-16(20(15,3)4)19(24)25-11-21-17(22)13-8-6-7-9-14(13)18(21)23/h5,10,15-16H,1,6-9,11H2,2-4H3
InChIKeyAUSQSGKNAYJLKO-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.13
Rot. Bonds5

About (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate

(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate (PubChem CID 57130165) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate
PubChem CID57130165
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate
SMILESC=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
InChIInChI=1S/C20H25NO4/c1-5-12(2)10-15-16(20(15,3)4)19(24)25-11-21-17(22)13-8-6-7-9-14(13)18(21)23/h5,10,15-16H,1,6-9,11H2,2-4H3
InChIKeyAUSQSGKNAYJLKO-UHFFFAOYSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate?
The IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate (CID 57130165) is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate?
The canonical SMILES for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate is C=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C.
What is the InChIKey of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate?
The InChIKey is AUSQSGKNAYJLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-5-12(2)10-15-16(20(15,3)4)19(24)25-11-21-17(22)13-8-6-7-9-14(13)18(21)23/h5,10,15-16H,1,6-9,11H2,2-4H3.
What are the key properties of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate?
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 57130165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).