3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane

C15H23N — CID 156716628

IUPAC3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane
SMILESC=C/C=C\c1c(C(=C)CC)c[nH]c1C.CC
InChIInChI=1S/C13H17N.C2H6/c1-5-7-8-12-11(4)14-9-13(12)10(3)6-2;1-2/h5,7-9,14H,1,3,6H2,2,4H3;1-2H3/b8-7-;
InChIKeyBHGKIBZQCHCWJO-CFYXSCKTSA-N
MW217.36 g/mol
LogP4.97
Rot. Bonds4

About 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane

3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane (PubChem CID 156716628) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane
PubChem CID156716628
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane
SMILESC=C/C=C\c1c(C(=C)CC)c[nH]c1C.CC
InChIInChI=1S/C13H17N.C2H6/c1-5-7-8-12-11(4)14-9-13(12)10(3)6-2;1-2/h5,7-9,14H,1,3,6H2,2,4H3;1-2H3/b8-7-;
InChIKeyBHGKIBZQCHCWJO-CFYXSCKTSA-N
XLogP4.97
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde
CID 155123004
3-but-1-en-2-yl-6-methyl-1H-indole
CID 167211722
3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane
CID 156716697
3-buta-1,3-dienyl-2-methyl-1H-pyrrole
CID 91256027
3-[(Z)-but-1-enyl]-2,4-dimethyl-1H-pyrrole
CID 89404741
(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)pent-3-enoic acid;propane
CID 156716546
4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane
CID 156716758
ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate
CID 142219479
4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole
CID 156716797
2,5-bis[(1Z)-buta-1,3-dienyl]-1,3,4-trimethylpyrrole
CID 134478719
ethane;(3Z)-hexa-1,3,5-triene;propane
CID 142062128
1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene
CID 144661005

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane (CID 156716628) is 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane is C=C/C=C\c1c(C(=C)CC)c[nH]c1C.CC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane?
The InChIKey is BHGKIBZQCHCWJO-CFYXSCKTSA-N. The full InChI is InChI=1S/C13H17N.C2H6/c1-5-7-8-12-11(4)14-9-13(12)10(3)6-2;1-2/h5,7-9,14H,1,3,6H2,2,4H3;1-2H3/b8-7-;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane?
3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane has a molecular weight of 217.36 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-4-but-1-en-2-yl-2-methyl-1H-pyrrole;ethane is sourced from PubChem (CID 156716628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).