methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate

C18H21NO5 — CID 67404353

IUPACmethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
SMILESCOC(=O)/C=C(\OC)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21NO5/c1-11(2)9-14(15(23-3)10-16(20)24-4)19-17(21)12-7-5-6-8-13(12)18(19)22/h5-8,10-11,14H,9H2,1-4H3/b15-10-
InChIKeyDZCVSQNSXHCCNH-GDNBJRDFSA-N
MW331.37 g/mol
LogP2.40
Rot. Bonds6

About methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate

methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate (PubChem CID 67404353) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
PubChem CID67404353
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
SMILESCOC(=O)/C=C(\OC)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21NO5/c1-11(2)9-14(15(23-3)10-16(20)24-4)19-17(21)12-7-5-6-8-13(12)18(19)22/h5-8,10-11,14H,9H2,1-4H3/b15-10-
InChIKeyDZCVSQNSXHCCNH-GDNBJRDFSA-N
XLogP2.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylpentanamide
CID 8714159
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)-4-methylpentanamide
CID 110418001
[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate
CID 12031655
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-4-methylpentanamide
CID 112762971
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate
CID 100964211
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
CID 8000624
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2420991

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate?
The IUPAC name of methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate (CID 67404353) is methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate.
What is the SMILES notation for methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate?
The canonical SMILES for methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate is COC(=O)/C=C(\OC)C(CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate?
The InChIKey is DZCVSQNSXHCCNH-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11(2)9-14(15(23-3)10-16(20)24-4)19-17(21)12-7-5-6-8-13(12)18(19)22/h5-8,10-11,14H,9H2,1-4H3/b15-10-.
What are the key properties of methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate?
methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate has a molecular weight of 331.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate is sourced from PubChem (CID 67404353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).