acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride

C14H28ClN — CID 143346974

IUPACacetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride
SMILESC#C.C/N=C(\C)Cl.CC.CC=C(CC)CC
InChIInChI=1S/C7H14.C3H6ClN.C2H6.C2H2/c1-4-7(5-2)6-3;1-3(4)5-2;2*1-2/h4H,5-6H2,1-3H3;1-2H3;1-2H3;1-2H/b;5-3+;;
InChIKeyDTJJOHOKECDJGR-WBFLYLAESA-N
MW245.84 g/mol
LogP5.30
Rot. Bonds2

About acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride

acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride (PubChem CID 143346974) has the molecular formula C14H28ClN and a molecular weight of 245.84 g/mol. Its IUPAC name is acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride.

Molecular Properties

Compound Nameacetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride
PubChem CID143346974
Molecular FormulaC14H28ClN
Molecular Weight245.84 g/mol
Exact Mass245.19
IUPAC Nameacetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride
SMILESC#C.C/N=C(\C)Cl.CC.CC=C(CC)CC
InChIInChI=1S/C7H14.C3H6ClN.C2H6.C2H2/c1-4-7(5-2)6-3;1-3(4)5-2;2*1-2/h4H,5-6H2,1-3H3;1-2H3;1-2H3;1-2H/b;5-3+;;
InChIKeyDTJJOHOKECDJGR-WBFLYLAESA-N
XLogP5.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.84
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride?
The IUPAC name of acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride (CID 143346974) is acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride.
What is the SMILES notation for acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride?
The canonical SMILES for acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride is C#C.C/N=C(\C)Cl.CC.CC=C(CC)CC.
What is the InChIKey of acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride?
The InChIKey is DTJJOHOKECDJGR-WBFLYLAESA-N. The full InChI is InChI=1S/C7H14.C3H6ClN.C2H6.C2H2/c1-4-7(5-2)6-3;1-3(4)5-2;2*1-2/h4H,5-6H2,1-3H3;1-2H3;1-2H3;1-2H/b;5-3+;;.
What are the key properties of acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride?
acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride has a molecular weight of 245.84 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;3-ethylpent-2-ene;N-methylethanimidoyl chloride is sourced from PubChem (CID 143346974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).