5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one

C16H21NO3 — CID 91128348

IUPAC5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one
SMILESC=CCCCC1(c2cccc(N)c2)OC(C)(C)OC1=O
InChIInChI=1S/C16H21NO3/c1-4-5-6-10-16(12-8-7-9-13(17)11-12)14(18)19-15(2,3)20-16/h4,7-9,11H,1,5-6,10,17H2,2-3H3
InChIKeyWBXBCXPDYZDUEL-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.13
Rot. Bonds5

About 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one

5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one (PubChem CID 91128348) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one
PubChem CID91128348
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one
SMILESC=CCCCC1(c2cccc(N)c2)OC(C)(C)OC1=O
InChIInChI=1S/C16H21NO3/c1-4-5-6-10-16(12-8-7-9-13(17)11-12)14(18)19-15(2,3)20-16/h4,7-9,11H,1,5-6,10,17H2,2-3H3
InChIKeyWBXBCXPDYZDUEL-UHFFFAOYSA-N
XLogP3.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one?
The IUPAC name of 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one (CID 91128348) is 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one.
What is the SMILES notation for 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one?
The canonical SMILES for 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one is C=CCCCC1(c2cccc(N)c2)OC(C)(C)OC1=O.
What is the InChIKey of 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one?
The InChIKey is WBXBCXPDYZDUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-6-10-16(12-8-7-9-13(17)11-12)14(18)19-15(2,3)20-16/h4,7-9,11H,1,5-6,10,17H2,2-3H3.
What are the key properties of 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one?
5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one has a molecular weight of 275.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolan-4-one is sourced from PubChem (CID 91128348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).