ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate

C23H41NO5 — CID 21316516

IUPACethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate
SMILESCCCCCC(C)(O)CCCN1C(=O)CC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C23H41NO5/c1-4-6-11-15-23(3,28)16-12-17-24-19(20(25)18-21(24)26)13-9-7-8-10-14-22(27)29-5-2/h19,28H,4-18H2,1-3H3
InChIKeyAVNFJVIIHQECKQ-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.17
Rot. Bonds16

About ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate

ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate (PubChem CID 21316516) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate
PubChem CID21316516
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Nameethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate
SMILESCCCCCC(C)(O)CCCN1C(=O)CC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C23H41NO5/c1-4-6-11-15-23(3,28)16-12-17-24-19(20(25)18-21(24)26)13-9-7-8-10-14-22(27)29-5-2/h19,28H,4-18H2,1-3H3
InChIKeyAVNFJVIIHQECKQ-UHFFFAOYSA-N
XLogP4.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate
CID 58794732
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one
CID 155338355
diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate
CID 20563076
ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate
CID 58069968
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
ethyl hexanoate;tungsten
CID 175314088

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate?
The IUPAC name of ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate (CID 21316516) is ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate.
What is the SMILES notation for ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate?
The canonical SMILES for ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate is CCCCCC(C)(O)CCCN1C(=O)CC(=O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate?
The InChIKey is AVNFJVIIHQECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO5/c1-4-6-11-15-23(3,28)16-12-17-24-19(20(25)18-21(24)26)13-9-7-8-10-14-22(27)29-5-2/h19,28H,4-18H2,1-3H3.
What are the key properties of ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate?
ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate has a molecular weight of 411.58 g/mol, XLogP of 4.17, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate is sourced from PubChem (CID 21316516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).