1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine

C16H25N — CID 135209983

IUPAC1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine
SMILESC=C(CCC1=CC=C(CC)CC1)N1CCCC1
InChIInChI=1S/C16H25N/c1-3-15-8-10-16(11-9-15)7-6-14(2)17-12-4-5-13-17/h8,10H,2-7,9,11-13H2,1H3
InChIKeyIRJNQJVEZACFQC-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.43
Rot. Bonds5

About 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine

1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine (PubChem CID 135209983) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine
PubChem CID135209983
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine
SMILESC=C(CCC1=CC=C(CC)CC1)N1CCCC1
InChIInChI=1S/C16H25N/c1-3-15-8-10-16(11-9-15)7-6-14(2)17-12-4-5-13-17/h8,10H,2-7,9,11-13H2,1H3
InChIKeyIRJNQJVEZACFQC-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine?
The IUPAC name of 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine (CID 135209983) is 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine.
What is the SMILES notation for 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine?
The canonical SMILES for 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine is C=C(CCC1=CC=C(CC)CC1)N1CCCC1.
What is the InChIKey of 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine?
The InChIKey is IRJNQJVEZACFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-3-15-8-10-16(11-9-15)7-6-14(2)17-12-4-5-13-17/h8,10H,2-7,9,11-13H2,1H3.
What are the key properties of 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine?
1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine has a molecular weight of 231.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]pyrrolidine is sourced from PubChem (CID 135209983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).