2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole

C20H31N — CID 126695780

IUPAC2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole
SMILESC=C(/C=C\C)CC/C(=C/C)C1=C(C)C(C)(CCC)N=C1C
InChIInChI=1S/C20H31N/c1-8-11-15(4)12-13-18(10-3)19-16(5)20(7,14-9-2)21-17(19)6/h8,10-11H,4,9,12-14H2,1-3,5-7H3/b11-8-,18-10-
InChIKeyXOGXORVQHWMMIB-AXAHEQRBSA-N
MW285.47 g/mol
LogP6.20
Rot. Bonds7

About 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole

2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole (PubChem CID 126695780) has the molecular formula C20H31N and a molecular weight of 285.47 g/mol. Its IUPAC name is 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole.

Molecular Properties

Compound Name2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole
PubChem CID126695780
Molecular FormulaC20H31N
Molecular Weight285.47 g/mol
Exact Mass285.25
IUPAC Name2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole
SMILESC=C(/C=C\C)CC/C(=C/C)C1=C(C)C(C)(CCC)N=C1C
InChIInChI=1S/C20H31N/c1-8-11-15(4)12-13-18(10-3)19-16(5)20(7,14-9-2)21-17(19)6/h8,10-11H,4,9,12-14H2,1-3,5-7H3/b11-8-,18-10-
InChIKeyXOGXORVQHWMMIB-AXAHEQRBSA-N
XLogP6.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole?
The IUPAC name of 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole (CID 126695780) is 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole.
What is the SMILES notation for 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole?
The canonical SMILES for 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole is C=C(/C=C\C)CC/C(=C/C)C1=C(C)C(C)(CCC)N=C1C.
What is the InChIKey of 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole?
The InChIKey is XOGXORVQHWMMIB-AXAHEQRBSA-N. The full InChI is InChI=1S/C20H31N/c1-8-11-15(4)12-13-18(10-3)19-16(5)20(7,14-9-2)21-17(19)6/h8,10-11H,4,9,12-14H2,1-3,5-7H3/b11-8-,18-10-.
What are the key properties of 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole?
2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole has a molecular weight of 285.47 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-4-[(2Z,7Z)-6-methylidenenona-2,7-dien-3-yl]-2-propylpyrrole is sourced from PubChem (CID 126695780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).