(2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole

C16H25N — CID 118543222

IUPAC(2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole
SMILESC/C=C\C=C1\N(CCC)C=C(/C=C\C)C1(C)C
InChIInChI=1S/C16H25N/c1-6-9-11-15-16(4,5)14(10-7-2)13-17(15)12-8-3/h6-7,9-11,13H,8,12H2,1-5H3/b9-6-,10-7-,15-11+
InChIKeyLOUURVRVUFFMHA-JAGIVZROSA-N
MW231.38 g/mol
LogP4.66
Rot. Bonds4

About (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole

(2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole (PubChem CID 118543222) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole.

Molecular Properties

Compound Name(2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole
PubChem CID118543222
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole
SMILESC/C=C\C=C1\N(CCC)C=C(/C=C\C)C1(C)C
InChIInChI=1S/C16H25N/c1-6-9-11-15-16(4,5)14(10-7-2)13-17(15)12-8-3/h6-7,9-11,13H,8,12H2,1-5H3/b9-6-,10-7-,15-11+
InChIKeyLOUURVRVUFFMHA-JAGIVZROSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole?
The IUPAC name of (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole (CID 118543222) is (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole.
What is the SMILES notation for (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole?
The canonical SMILES for (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole is C/C=C\C=C1\N(CCC)C=C(/C=C\C)C1(C)C.
What is the InChIKey of (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole?
The InChIKey is LOUURVRVUFFMHA-JAGIVZROSA-N. The full InChI is InChI=1S/C16H25N/c1-6-9-11-15-16(4,5)14(10-7-2)13-17(15)12-8-3/h6-7,9-11,13H,8,12H2,1-5H3/b9-6-,10-7-,15-11+.
What are the key properties of (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole?
(2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole has a molecular weight of 231.38 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-4-[(Z)-prop-1-enyl]-1-propylpyrrole is sourced from PubChem (CID 118543222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).