1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine

C21H29N — CID 138457916

IUPAC1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine
SMILESC=C1C=C(N2CCCC2)CC(=C(C)\C(C)=C\C=C/C)/C1=C\C
InChIInChI=1S/C21H29N/c1-6-8-11-16(3)18(5)21-15-19(22-12-9-10-13-22)14-17(4)20(21)7-2/h6-8,11,14H,4,9-10,12-13,15H2,1-3,5H3/b8-6-,16-11+,20-7-,21-18+
InChIKeyRCCJJZHEECIREC-GNICYKKVSA-N
MW295.47 g/mol
LogP5.71
Rot. Bonds3

About 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine

1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine (PubChem CID 138457916) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine
PubChem CID138457916
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine
SMILESC=C1C=C(N2CCCC2)CC(=C(C)\C(C)=C\C=C/C)/C1=C\C
InChIInChI=1S/C21H29N/c1-6-8-11-16(3)18(5)21-15-19(22-12-9-10-13-22)14-17(4)20(21)7-2/h6-8,11,14H,4,9-10,12-13,15H2,1-3,5H3/b8-6-,16-11+,20-7-,21-18+
InChIKeyRCCJJZHEECIREC-GNICYKKVSA-N
XLogP5.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.71
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 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine?
The IUPAC name of 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine (CID 138457916) is 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine.
What is the SMILES notation for 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine?
The canonical SMILES for 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine is C=C1C=C(N2CCCC2)CC(=C(C)\C(C)=C\C=C/C)/C1=C\C.
What is the InChIKey of 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine?
The InChIKey is RCCJJZHEECIREC-GNICYKKVSA-N. The full InChI is InChI=1S/C21H29N/c1-6-8-11-16(3)18(5)21-15-19(22-12-9-10-13-22)14-17(4)20(21)7-2/h6-8,11,14H,4,9-10,12-13,15H2,1-3,5H3/b8-6-,16-11+,20-7-,21-18+.
What are the key properties of 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine?
1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine has a molecular weight of 295.47 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine is sourced from PubChem (CID 138457916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).