1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole

C16H23N — CID 166866627

IUPAC1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole
SMILESC=CC(C)(C)C(=C)n1cc(C)c(/C=C\C)c1C
InChIInChI=1S/C16H23N/c1-8-10-15-12(3)11-17(13(15)4)14(5)16(6,7)9-2/h8-11H,2,5H2,1,3-4,6-7H3/b10-8-
InChIKeyOBKJQYPABIRDCX-NTMALXAHSA-N
MW229.37 g/mol
LogP4.82
Rot. Bonds4

About 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole

1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole (PubChem CID 166866627) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole.

Molecular Properties

Compound Name1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole
PubChem CID166866627
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole
SMILESC=CC(C)(C)C(=C)n1cc(C)c(/C=C\C)c1C
InChIInChI=1S/C16H23N/c1-8-10-15-12(3)11-17(13(15)4)14(5)16(6,7)9-2/h8-11H,2,5H2,1,3-4,6-7H3/b10-8-
InChIKeyOBKJQYPABIRDCX-NTMALXAHSA-N
XLogP4.82
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole?
The IUPAC name of 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole (CID 166866627) is 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole.
What is the SMILES notation for 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole?
The canonical SMILES for 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole is C=CC(C)(C)C(=C)n1cc(C)c(/C=C\C)c1C.
What is the InChIKey of 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole?
The InChIKey is OBKJQYPABIRDCX-NTMALXAHSA-N. The full InChI is InChI=1S/C16H23N/c1-8-10-15-12(3)11-17(13(15)4)14(5)16(6,7)9-2/h8-11H,2,5H2,1,3-4,6-7H3/b10-8-.
What are the key properties of 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole?
1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole has a molecular weight of 229.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylpenta-1,4-dien-2-yl)-2,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole is sourced from PubChem (CID 166866627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).