(E)-4-(3-chloropropoxy)hex-3-en-2-imine

C9H16ClNO — CID 90878363

IUPAC(E)-4-(3-chloropropoxy)hex-3-en-2-imine
SMILES[H]/N=C(C)/C=C(\CC)OCCCCl
InChIInChI=1S/C9H16ClNO/c1-3-9(7-8(2)11)12-6-4-5-10/h7,11H,3-6H2,1-2H3/b9-7+,11-8+
InChIKeyPUHKVDIRMMKQKY-BIZFVBGRSA-N
MW189.69 g/mol
LogP2.97
Rot. Bonds6

About (E)-4-(3-chloropropoxy)hex-3-en-2-imine

(E)-4-(3-chloropropoxy)hex-3-en-2-imine (PubChem CID 90878363) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is (E)-4-(3-chloropropoxy)hex-3-en-2-imine.

Molecular Properties

Compound Name(E)-4-(3-chloropropoxy)hex-3-en-2-imine
PubChem CID90878363
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name(E)-4-(3-chloropropoxy)hex-3-en-2-imine
SMILES[H]/N=C(C)/C=C(\CC)OCCCCl
InChIInChI=1S/C9H16ClNO/c1-3-9(7-8(2)11)12-6-4-5-10/h7,11H,3-6H2,1-2H3/b9-7+,11-8+
InChIKeyPUHKVDIRMMKQKY-BIZFVBGRSA-N
XLogP2.97
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-ethoxyhex-3-en-2-imine
CID 143506162
ethane;(E)-4-ethoxypent-3-en-2-imine
CID 144104568

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloropropoxy)hex-3-en-2-imine?
The IUPAC name of (E)-4-(3-chloropropoxy)hex-3-en-2-imine (CID 90878363) is (E)-4-(3-chloropropoxy)hex-3-en-2-imine.
What is the SMILES notation for (E)-4-(3-chloropropoxy)hex-3-en-2-imine?
The canonical SMILES for (E)-4-(3-chloropropoxy)hex-3-en-2-imine is [H]/N=C(C)/C=C(\CC)OCCCCl.
What is the InChIKey of (E)-4-(3-chloropropoxy)hex-3-en-2-imine?
The InChIKey is PUHKVDIRMMKQKY-BIZFVBGRSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-3-9(7-8(2)11)12-6-4-5-10/h7,11H,3-6H2,1-2H3/b9-7+,11-8+.
What are the key properties of (E)-4-(3-chloropropoxy)hex-3-en-2-imine?
(E)-4-(3-chloropropoxy)hex-3-en-2-imine has a molecular weight of 189.69 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloropropoxy)hex-3-en-2-imine is sourced from PubChem (CID 90878363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).