ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate

C18H23NO5 — CID 170886181

IUPACethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
SMILESCCOC(=O)CCCCC(O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23NO5/c1-2-24-16(21)10-6-3-7-13(20)11-12-19-17(22)14-8-4-5-9-15(14)18(19)23/h4-5,8-9,13,20H,2-3,6-7,10-12H2,1H3
InChIKeyKIQMTIGIGOEJLT-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.16
Rot. Bonds9

About ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate

ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate (PubChem CID 170886181) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate.

Molecular Properties

Compound Nameethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
PubChem CID170886181
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
SMILESCCOC(=O)CCCCC(O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23NO5/c1-2-24-16(21)10-6-3-7-13(20)11-12-19-17(22)14-8-4-5-9-15(14)18(19)23/h4-5,8-9,13,20H,2-3,6-7,10-12H2,1H3
InChIKeyKIQMTIGIGOEJLT-UHFFFAOYSA-N
XLogP2.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 10829605
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
CID 175174475
diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate
CID 124528032
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl (6S)-8-chloro-6-hydroxyoctanoate
CID 38989003
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate?
The IUPAC name of ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate (CID 170886181) is ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate.
What is the SMILES notation for ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate?
The canonical SMILES for ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate is CCOC(=O)CCCCC(O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate?
The InChIKey is KIQMTIGIGOEJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-24-16(21)10-6-3-7-13(20)11-12-19-17(22)14-8-4-5-9-15(14)18(19)23/h4-5,8-9,13,20H,2-3,6-7,10-12H2,1H3.
What are the key properties of ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate?
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate has a molecular weight of 333.38 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate is sourced from PubChem (CID 170886181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).