octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate

C17H25NO2 — CID 103999609

IUPACoctan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCCCCCCC(C)OC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C17H25NO2/c1-3-4-5-6-7-13(2)20-17(19)14-8-9-15-11-18-12-16(15)10-14/h8-10,13,18H,3-7,11-12H2,1-2H3
InChIKeyGTEBBCGRYBPBEP-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.81
Rot. Bonds7

About octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate

octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate (PubChem CID 103999609) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
PubChem CID103999609
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameoctan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCCCCCCC(C)OC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C17H25NO2/c1-3-4-5-6-7-13(2)20-17(19)14-8-9-15-11-18-12-16(15)10-14/h8-10,13,18H,3-7,11-12H2,1-2H3
InChIKeyGTEBBCGRYBPBEP-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
1-methoxypropan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 113363691
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
octan-2-yl 3-amino-4-(dimethylamino)benzoate
CID 63446975
octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 104559199
pentadecan-2-yl 3-methylbenzoate
CID 531573

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate?
The IUPAC name of octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate (CID 103999609) is octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate.
What is the SMILES notation for octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate?
The canonical SMILES for octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate is CCCCCCC(C)OC(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate?
The InChIKey is GTEBBCGRYBPBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-4-5-6-7-13(2)20-17(19)14-8-9-15-11-18-12-16(15)10-14/h8-10,13,18H,3-7,11-12H2,1-2H3.
What are the key properties of octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate?
octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate is sourced from PubChem (CID 103999609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).