1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene

C16H19Cl — CID 58437041

IUPAC1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene
SMILESC#C/C(=C\CCCCCC)c1cccc(Cl)c1
InChIInChI=1S/C16H19Cl/c1-3-5-6-7-8-10-14(4-2)15-11-9-12-16(17)13-15/h2,9-13H,3,5-8H2,1H3/b14-10+
InChIKeyMRTOBEQYTXFJDO-GXDHUFHOSA-N
MW246.78 g/mol
LogP5.33
Rot. Bonds6

About 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene

1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene (PubChem CID 58437041) has the molecular formula C16H19Cl and a molecular weight of 246.78 g/mol. Its IUPAC name is 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene
PubChem CID58437041
Molecular FormulaC16H19Cl
Molecular Weight246.78 g/mol
Exact Mass246.12
IUPAC Name1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene
SMILESC#C/C(=C\CCCCCC)c1cccc(Cl)c1
InChIInChI=1S/C16H19Cl/c1-3-5-6-7-8-10-14(4-2)15-11-9-12-16(17)13-15/h2,9-13H,3,5-8H2,1H3/b14-10+
InChIKeyMRTOBEQYTXFJDO-GXDHUFHOSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.78
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene?
The IUPAC name of 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene (CID 58437041) is 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene.
What is the SMILES notation for 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene?
The canonical SMILES for 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene is C#C/C(=C\CCCCCC)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene?
The InChIKey is MRTOBEQYTXFJDO-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H19Cl/c1-3-5-6-7-8-10-14(4-2)15-11-9-12-16(17)13-15/h2,9-13H,3,5-8H2,1H3/b14-10+.
What are the key properties of 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene?
1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene has a molecular weight of 246.78 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(E)-dec-3-en-1-yn-3-yl]benzene is sourced from PubChem (CID 58437041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).