ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole

C18H33N — CID 177232143

IUPACethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole
SMILESC=C/C(C)=C\n1cc(C)cc1C=C.CC.CC.CC
InChIInChI=1S/C12H15N.3C2H6/c1-5-10(3)8-13-9-11(4)7-12(13)6-2;3*1-2/h5-9H,1-2H2,3-4H3;3*1-2H3/b10-8-;;;
InChIKeyVCMCFRCMUBLNMS-MWHRLNGWSA-N
MW263.47 g/mol
LogP6.56
Rot. Bonds3

About ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole

ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole (PubChem CID 177232143) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole.

Molecular Properties

Compound Nameethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole
PubChem CID177232143
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Nameethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole
SMILESC=C/C(C)=C\n1cc(C)cc1C=C.CC.CC.CC
InChIInChI=1S/C12H15N.3C2H6/c1-5-10(3)8-13-9-11(4)7-12(13)6-2;3*1-2/h5-9H,1-2H2,3-4H3;3*1-2H3/b10-8-;;;
InChIKeyVCMCFRCMUBLNMS-MWHRLNGWSA-N
XLogP6.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 56.56
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 ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole?
The IUPAC name of ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole (CID 177232143) is ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole.
What is the SMILES notation for ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole?
The canonical SMILES for ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole is C=C/C(C)=C\n1cc(C)cc1C=C.CC.CC.CC.
What is the InChIKey of ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole?
The InChIKey is VCMCFRCMUBLNMS-MWHRLNGWSA-N. The full InChI is InChI=1S/C12H15N.3C2H6/c1-5-10(3)8-13-9-11(4)7-12(13)6-2;3*1-2/h5-9H,1-2H2,3-4H3;3*1-2H3/b10-8-;;;.
What are the key properties of ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole?
ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole has a molecular weight of 263.47 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole is sourced from PubChem (CID 177232143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).