(Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile

C15H18BrN — CID 155468158

IUPAC(Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile
SMILESC=C(Br)/C=C\C(C#CCCCC)=C(\C#N)CC
InChIInChI=1S/C15H18BrN/c1-4-6-7-8-9-15(11-10-13(3)16)14(5-2)12-17/h10-11H,3-7H2,1-2H3/b11-10-,15-14+
InChIKeyQTTWUOCLHPDJJN-HHAKQIEWSA-N
MW292.22 g/mol
LogP4.87
Rot. Bonds5

About (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile

(Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile (PubChem CID 155468158) has the molecular formula C15H18BrN and a molecular weight of 292.22 g/mol. Its IUPAC name is (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile.

Molecular Properties

Compound Name(Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile
PubChem CID155468158
Molecular FormulaC15H18BrN
Molecular Weight292.22 g/mol
Exact Mass291.06
IUPAC Name(Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile
SMILESC=C(Br)/C=C\C(C#CCCCC)=C(\C#N)CC
InChIInChI=1S/C15H18BrN/c1-4-6-7-8-9-15(11-10-13(3)16)14(5-2)12-17/h10-11H,3-7H2,1-2H3/b11-10-,15-14+
InChIKeyQTTWUOCLHPDJJN-HHAKQIEWSA-N
XLogP4.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-7,8-bis[(E)-pent-1-enyl]tetradec-7-en-5,9-diyne
CID 101157076
2-bromo-5-methylidenehepta-1,3-diene
CID 123950056
non-4-yn-3-one
CID 10887980
(2E,4E)-dodeca-2,4-dien-7-yn-6-one
CID 134857744
(3Z,5Z)-4,5,6-triethyl-3-iodododeca-3,5-dien-7-yne
CID 10981553
(3E)-2-bromonona-1,3-diene
CID 10512335
(Z)-5,6-bis(prop-2-enyl)dodec-5-en-7-yne
CID 102258768
(Z)-3-amino-2-ethylpent-2-enenitrile
CID 23331669
8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne
CID 135010412
(Z)-5-butyl-6-ethyl-2-methyldodec-5-en-3,7-diyn-2-ol
CID 10356000
4-oct-1-en-3-yn-2-ylbenzonitrile
CID 171726824
pentadeca-5,10-diyne
CID 15530767

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile?
The IUPAC name of (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile (CID 155468158) is (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile.
What is the SMILES notation for (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile?
The canonical SMILES for (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile is C=C(Br)/C=C\C(C#CCCCC)=C(\C#N)CC.
What is the InChIKey of (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile?
The InChIKey is QTTWUOCLHPDJJN-HHAKQIEWSA-N. The full InChI is InChI=1S/C15H18BrN/c1-4-6-7-8-9-15(11-10-13(3)16)14(5-2)12-17/h10-11H,3-7H2,1-2H3/b11-10-,15-14+.
What are the key properties of (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile?
(Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile has a molecular weight of 292.22 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1Z)-3-bromobuta-1,3-dienyl]-2-ethylnon-2-en-4-ynenitrile is sourced from PubChem (CID 155468158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).