1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole

C23H39N — CID 137439439

IUPAC1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole
SMILESC=CC(CCCC(CCC)C(C)C)CN1CC(/C=C\C)=C(C)C1=C
InChIInChI=1S/C23H39N/c1-8-12-22(18(4)5)15-11-14-21(10-3)16-24-17-23(13-9-2)19(6)20(24)7/h9-10,13,18,21-22H,3,7-8,11-12,14-17H2,1-2,4-6H3/b13-9-
InChIKeyBPOOYBPJENQXBJ-LCYFTJDESA-N
MW329.57 g/mol
LogP6.75
Rot. Bonds11

About 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole

1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole (PubChem CID 137439439) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole.

Molecular Properties

Compound Name1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole
PubChem CID137439439
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole
SMILESC=CC(CCCC(CCC)C(C)C)CN1CC(/C=C\C)=C(C)C1=C
InChIInChI=1S/C23H39N/c1-8-12-22(18(4)5)15-11-14-21(10-3)16-24-17-23(13-9-2)19(6)20(24)7/h9-10,13,18,21-22H,3,7-8,11-12,14-17H2,1-2,4-6H3/b13-9-
InChIKeyBPOOYBPJENQXBJ-LCYFTJDESA-N
XLogP6.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N-[(2S)-4-[(1S,5R)-3,5-difluorocyclohex-3-en-1-yl]butan-2-yl]-6-methyl-N-prop-2-enylhepta-1,3-dien-3-amine
CID 122647527
N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
CID 130243094
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylideneocta-1,3,6-trien-2-amine
CID 132123933
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylidene-3-(3-methyl-2-prop-1-en-2-ylpentyl)octa-1,3,6-trien-2-amine
CID 132123939
1-[(3E,5E,6Z,7Z)-5,6-di(ethylidene)-9,10-dimethylundeca-3,7,9-trien-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine
CID 137401550
(3Z)-N-[(Z)-2-(1-fluoroethenyl)but-2-enyl]-N,4,5-trimethyl-3-prop-1-en-2-yldeca-1,3-dien-2-amine
CID 166907484
2-methyl-N-methyldecahydrocyclododeca[b]-pyrrole
CID 129801330
(3S)-3-[(1R)-1-(6-fluorocyclohepta-1,3,6-trien-1-yl)pentyl]-1-prop-1-en-2-ylpiperidine
CID 143486913
N-butyl-N-[2-[4,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
CID 23295287
N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
CID 54275402
N,N-dimethyl-2-[2,4,5-tri(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine
CID 56977196

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole?
The IUPAC name of 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole (CID 137439439) is 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole.
What is the SMILES notation for 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole?
The canonical SMILES for 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole is C=CC(CCCC(CCC)C(C)C)CN1CC(/C=C\C)=C(C)C1=C.
What is the InChIKey of 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole?
The InChIKey is BPOOYBPJENQXBJ-LCYFTJDESA-N. The full InChI is InChI=1S/C23H39N/c1-8-12-22(18(4)5)15-11-14-21(10-3)16-24-17-23(13-9-2)19(6)20(24)7/h9-10,13,18,21-22H,3,7-8,11-12,14-17H2,1-2,4-6H3/b13-9-.
What are the key properties of 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole?
1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole has a molecular weight of 329.57 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenyl-6-propan-2-ylnonyl)-4-methyl-5-methylidene-3-[(Z)-prop-1-enyl]-2H-pyrrole is sourced from PubChem (CID 137439439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).