(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

C18H21NO4 — CID 78770616

IUPAC(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1CCCC(OC(=O)CCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C18H21NO4/c1-12-5-4-6-13(11-12)23-16(20)9-10-19-17(21)14-7-2-3-8-15(14)18(19)22/h2-3,7-8,12-13H,4-6,9-11H2,1H3
InChIKeyZWRLVXISCWMAJM-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.79
Rot. Bonds4

About (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 78770616) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID78770616
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1CCCC(OC(=O)CCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C18H21NO4/c1-12-5-4-6-13(11-12)23-16(20)9-10-19-17(21)14-7-2-3-8-15(14)18(19)22/h2-3,7-8,12-13H,4-6,9-11H2,1H3
InChIKeyZWRLVXISCWMAJM-UHFFFAOYSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate
CID 80701584
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3889339
(3-methylcyclohexyl) 3-ethylsulfanylpropanoate
CID 78886265
cyclopentyl 9-(1,3-dioxoisoindol-2-yl)decanoate
CID 57070379
3-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 729676
2-[3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110397075
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
(3-methylcyclohexyl) 2-piperidin-1-ylacetate
CID 156718773
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(3-methylcyclohexyl) 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
CID 78770585
cyclohexyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98555145

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 78770616) is (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is CC1CCCC(OC(=O)CCN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is ZWRLVXISCWMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-5-4-6-13(11-12)23-16(20)9-10-19-17(21)14-7-2-3-8-15(14)18(19)22/h2-3,7-8,12-13H,4-6,9-11H2,1H3.
What are the key properties of (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 315.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 78770616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).