2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione

C14H17NO2 — CID 89209567

IUPAC2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione
SMILESC=C[C@@H](C(C)C)N1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C14H17NO2/c1-4-12(9(2)3)15-13(16)10-7-5-6-8-11(10)14(15)17/h4-12H,1H2,2-3H3/t10?,11?,12-/m0/s1
InChIKeyUAZCOZNFLFEJRO-MCIGGMRASA-N
MW231.29 g/mol
LogP1.92
Rot. Bonds3

About 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione

2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 89209567) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione
PubChem CID89209567
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione
SMILESC=C[C@@H](C(C)C)N1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C14H17NO2/c1-4-12(9(2)3)15-13(16)10-7-5-6-8-11(10)14(15)17/h4-12H,1H2,2-3H3/t10?,11?,12-/m0/s1
InChIKeyUAZCOZNFLFEJRO-MCIGGMRASA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione (CID 89209567) is 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione is C=C[C@@H](C(C)C)N1C(=O)C2C=CC=CC2C1=O.
What is the InChIKey of 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is UAZCOZNFLFEJRO-MCIGGMRASA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-12(9(2)3)15-13(16)10-7-5-6-8-11(10)14(15)17/h4-12H,1H2,2-3H3/t10?,11?,12-/m0/s1.
What are the key properties of 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione?
2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 231.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 89209567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).