tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate

C24H31NO5 — CID 73230613

IUPACtert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate
SMILESC=CCC(COC1CCC(C(=O)OC(C)(C)C)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H31NO5/c1-5-8-17(25-21(26)19-9-6-7-10-20(19)22(25)27)15-29-18-13-11-16(12-14-18)23(28)30-24(2,3)4/h5-7,9-10,16-18H,1,8,11-15H2,2-4H3
InChIKeyPGNXZOZREDKIFZ-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.14
Rot. Bonds7

About tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate

tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate (PubChem CID 73230613) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate
PubChem CID73230613
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Nametert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate
SMILESC=CCC(COC1CCC(C(=O)OC(C)(C)C)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H31NO5/c1-5-8-17(25-21(26)19-9-6-7-10-20(19)22(25)27)15-29-18-13-11-16(12-14-18)23(28)30-24(2,3)4/h5-7,9-10,16-18H,1,8,11-15H2,2-4H3
InChIKeyPGNXZOZREDKIFZ-UHFFFAOYSA-N
XLogP4.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
CID 71304764
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
tert-butyl cyclopropanecarboxylate
CID 157212632
1-[1-(4-phenylcyclohexyl)oxypent-4-en-2-yl]quinolin-2-one
CID 166542298
(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid
CID 90748133
tert-butyl 4-but-3-ynoxycyclohexane-1-carboxylate
CID 176906275
tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate
CID 58357116
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate
CID 22294512
tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate
CID 57205296
tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate
CID 11801840

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate (CID 73230613) is tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate is C=CCC(COC1CCC(C(=O)OC(C)(C)C)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate?
The InChIKey is PGNXZOZREDKIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-5-8-17(25-21(26)19-9-6-7-10-20(19)22(25)27)15-29-18-13-11-16(12-14-18)23(28)30-24(2,3)4/h5-7,9-10,16-18H,1,8,11-15H2,2-4H3.
What are the key properties of tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate?
tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 73230613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).