(4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole

C21H35NO — CID 166844104

IUPAC(4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole
SMILESC/C=c1/[nH]c(CC)c(C[C@@H](C)C(C)CC)/c1=C/C(=C/CC)OC
InChIInChI=1S/C21H35NO/c1-8-12-17(23-7)14-19-18(13-16(6)15(5)9-2)20(10-3)22-21(19)11-4/h11-12,14-16,22H,8-10,13H2,1-7H3/b17-12-,19-14-,21-11+/t15?,16-/m1/s1
InChIKeyWWVYYYUWXGVCHI-GFLVBLQESA-N
MW317.52 g/mol
LogP4.32
Rot. Bonds8

About (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole

(4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole (PubChem CID 166844104) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole.

Molecular Properties

Compound Name(4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole
PubChem CID166844104
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole
SMILESC/C=c1/[nH]c(CC)c(C[C@@H](C)C(C)CC)/c1=C/C(=C/CC)OC
InChIInChI=1S/C21H35NO/c1-8-12-17(23-7)14-19-18(13-16(6)15(5)9-2)20(10-3)22-21(19)11-4/h11-12,14-16,22H,8-10,13H2,1-7H3/b17-12-,19-14-,21-11+/t15?,16-/m1/s1
InChIKeyWWVYYYUWXGVCHI-GFLVBLQESA-N
XLogP4.32
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole?
The IUPAC name of (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole (CID 166844104) is (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole.
What is the SMILES notation for (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole?
The canonical SMILES for (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole is C/C=c1/[nH]c(CC)c(C[C@@H](C)C(C)CC)/c1=C/C(=C/CC)OC.
What is the InChIKey of (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole?
The InChIKey is WWVYYYUWXGVCHI-GFLVBLQESA-N. The full InChI is InChI=1S/C21H35NO/c1-8-12-17(23-7)14-19-18(13-16(6)15(5)9-2)20(10-3)22-21(19)11-4/h11-12,14-16,22H,8-10,13H2,1-7H3/b17-12-,19-14-,21-11+/t15?,16-/m1/s1.
What are the key properties of (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole?
(4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole has a molecular weight of 317.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole is sourced from PubChem (CID 166844104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).