5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole

C14H21N — CID 59152619

IUPAC5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
SMILESCC1=CC(CC2=CCC=N2)CC(C)(C)C1
InChIInChI=1S/C14H21N/c1-11-7-12(10-14(2,3)9-11)8-13-5-4-6-15-13/h5-7,12H,4,8-10H2,1-3H3
InChIKeyPSSCRYWISQMKLJ-UHFFFAOYSA-N
MW203.33 g/mol
LogP4.12
Rot. Bonds2

About 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole

5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole (PubChem CID 59152619) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole.

Molecular Properties

Compound Name5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
PubChem CID59152619
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
SMILESCC1=CC(CC2=CCC=N2)CC(C)(C)C1
InChIInChI=1S/C14H21N/c1-11-7-12(10-14(2,3)9-11)8-13-5-4-6-15-13/h5-7,12H,4,8-10H2,1-3H3
InChIKeyPSSCRYWISQMKLJ-UHFFFAOYSA-N
XLogP4.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.12
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

5-[fluoro(spiro[5.5]undecan-3-yl)methyl]-3H-pyrrole
CID 58525405
(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 12014503
5-spiro[5.5]undecan-3-yl-3H-pyrrole
CID 58525396
5-(3,3-dimethylbutyl)-3H-pyrrole
CID 58543330
3-Butyl-5,6-ditert-butyl-3,4-dihydropyridine
CID 59105252
5-(cyclohex-2-en-1-ylmethyl)-3H-pyrrole
CID 59152616
5-[(4-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152617
5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole
CID 59152622
5-[(3-methylcyclopent-2-en-1-yl)methyl]-3H-pyrrole
CID 59152625
5-[(4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)methyl]-3H-pyrrole
CID 59152627
5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152633
5-[(3-ethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 68011916

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole?
The IUPAC name of 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole (CID 59152619) is 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole.
What is the SMILES notation for 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole?
The canonical SMILES for 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole is CC1=CC(CC2=CCC=N2)CC(C)(C)C1.
What is the InChIKey of 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole?
The InChIKey is PSSCRYWISQMKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-11-7-12(10-14(2,3)9-11)8-13-5-4-6-15-13/h5-7,12H,4,8-10H2,1-3H3.
What are the key properties of 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole?
5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole has a molecular weight of 203.33 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole is sourced from PubChem (CID 59152619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).