3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine

C20H31N — CID 167041049

IUPAC3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine
SMILES[H]/N=C/C(=C)C(=C)C1(/C(C)=C/C(=C\C)C(C)(C)C)CCCC1
InChIInChI=1S/C20H31N/c1-8-18(19(5,6)7)13-16(3)20(11-9-10-12-20)17(4)15(2)14-21/h8,13-14,21H,2,4,9-12H2,1,3,5-7H3/b16-13+,18-8+,21-14+
InChIKeyQWUUQGRCTRYZMG-OVPRWTQTSA-N
MW285.48 g/mol
LogP6.25
Rot. Bonds5

About 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine

3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine (PubChem CID 167041049) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine.

Molecular Properties

Compound Name3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine
PubChem CID167041049
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine
SMILES[H]/N=C/C(=C)C(=C)C1(/C(C)=C/C(=C\C)C(C)(C)C)CCCC1
InChIInChI=1S/C20H31N/c1-8-18(19(5,6)7)13-16(3)20(11-9-10-12-20)17(4)15(2)14-21/h8,13-14,21H,2,4,9-12H2,1,3,5-7H3/b16-13+,18-8+,21-14+
InChIKeyQWUUQGRCTRYZMG-OVPRWTQTSA-N
XLogP6.25
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine?
The IUPAC name of 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine (CID 167041049) is 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine.
What is the SMILES notation for 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine?
The canonical SMILES for 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine is [H]/N=C/C(=C)C(=C)C1(/C(C)=C/C(=C\C)C(C)(C)C)CCCC1.
What is the InChIKey of 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine?
The InChIKey is QWUUQGRCTRYZMG-OVPRWTQTSA-N. The full InChI is InChI=1S/C20H31N/c1-8-18(19(5,6)7)13-16(3)20(11-9-10-12-20)17(4)15(2)14-21/h8,13-14,21H,2,4,9-12H2,1,3,5-7H3/b16-13+,18-8+,21-14+.
What are the key properties of 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine?
3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine has a molecular weight of 285.48 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine is sourced from PubChem (CID 167041049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).