2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione

C20H23NO2 — CID 10733693

IUPAC2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione
SMILESCCCCC#C[C@H]1CCCC[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23NO2/c1-2-3-4-5-10-15-11-6-9-14-18(15)21-19(22)16-12-7-8-13-17(16)20(21)23/h7-8,12-13,15,18H,2-4,6,9,11,14H2,1H3/t15-,18+/m0/s1
InChIKeyMOHROYYFEDIUMI-MAUKXSAKSA-N
MW309.41 g/mol
LogP4.03
Rot. Bonds3

About 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione

2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione (PubChem CID 10733693) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione
PubChem CID10733693
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione
SMILESCCCCC#C[C@H]1CCCC[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23NO2/c1-2-3-4-5-10-15-11-6-9-14-18(15)21-19(22)16-12-7-8-13-17(16)20(21)23/h7-8,12-13,15,18H,2-4,6,9,11,14H2,1H3/t15-,18+/m0/s1
InChIKeyMOHROYYFEDIUMI-MAUKXSAKSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione (CID 10733693) is 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione is CCCCC#C[C@H]1CCCC[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione?
The InChIKey is MOHROYYFEDIUMI-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-3-4-5-10-15-11-6-9-14-18(15)21-19(22)16-12-7-8-13-17(16)20(21)23/h7-8,12-13,15,18H,2-4,6,9,11,14H2,1H3/t15-,18+/m0/s1.
What are the key properties of 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione?
2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione has a molecular weight of 309.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 10733693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).