(3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene

C13H27Cl — CID 144532054

IUPAC(3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene
SMILESC=C/C(=C\C)CCl.C=CC.CC.CC
InChIInChI=1S/C6H9Cl.C3H6.2C2H6/c1-3-6(4-2)5-7;1-3-2;2*1-2/h3-4H,1,5H2,2H3;3H,1H2,2H3;2*1-2H3/b6-4+;;;
InChIKeyYEAJXOSTRFKAHK-VFKQLSEOSA-N
MW218.81 g/mol
LogP5.60
Rot. Bonds2

About (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene

(3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene (PubChem CID 144532054) has the molecular formula C13H27Cl and a molecular weight of 218.81 g/mol. Its IUPAC name is (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene.

Molecular Properties

Compound Name(3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene
PubChem CID144532054
Molecular FormulaC13H27Cl
Molecular Weight218.81 g/mol
Exact Mass218.18
IUPAC Name(3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene
SMILESC=C/C(=C\C)CCl.C=CC.CC.CC
InChIInChI=1S/C6H9Cl.C3H6.2C2H6/c1-3-6(4-2)5-7;1-3-2;2*1-2/h3-4H,1,5H2,2H3;3H,1H2,2H3;2*1-2H3/b6-4+;;;
InChIKeyYEAJXOSTRFKAHK-VFKQLSEOSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.81
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(bromomethyl)penta-1,3-diene;ethene
CID 145426536
ethane;ethene;(Z)-3-ethenyl-N-methylpent-3-en-1-amine
CID 142873485
ethene;(E)-2-ethenylbut-2-en-1-ol
CID 142149332
(E)-2-ethenylbut-2-en-1-amine
CID 142131613
4-ethenylhexa-1,4-diene
CID 85441048
ethane;tetrakis(prop-1-ene)
CID 90918926
ethane;bis(prop-1-ene)
CID 91426438
ethane;(3E)-3-ethylidenehex-1-ene;propane;propylphosphane
CID 143343159
ethane;ethene;(Z)-4-ethenylhex-4-enoic acid
CID 177225786
ethane;(4E)-4-ethenylhepta-1,4-diene;prop-1-ene
CID 143290103
ethene;(E)-2-ethenyl-N-methylbut-2-en-1-amine
CID 143499023
3-ethylideneoct-1-ene
CID 91511297

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene?
The IUPAC name of (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene (CID 144532054) is (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene.
What is the SMILES notation for (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene?
The canonical SMILES for (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene is C=C/C(=C\C)CCl.C=CC.CC.CC.
What is the InChIKey of (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene?
The InChIKey is YEAJXOSTRFKAHK-VFKQLSEOSA-N. The full InChI is InChI=1S/C6H9Cl.C3H6.2C2H6/c1-3-6(4-2)5-7;1-3-2;2*1-2/h3-4H,1,5H2,2H3;3H,1H2,2H3;2*1-2H3/b6-4+;;;.
What are the key properties of (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene?
(3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene has a molecular weight of 218.81 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene is sourced from PubChem (CID 144532054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).