(2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine

C12H16ClN — CID 178047791

IUPAC(2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine
SMILES[H]/N=C/C=C(\CC)C(=C)/C=C\C(=C)CCl
InChIInChI=1S/C12H16ClN/c1-4-12(7-8-14)11(3)6-5-10(2)9-13/h5-8,14H,2-4,9H2,1H3/b6-5-,12-7+,14-8+
InChIKeyTUEIGJIXCBDIDI-ROTPRYAASA-N
MW209.72 g/mol
LogP3.88
Rot. Bonds6

About (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine

(2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine (PubChem CID 178047791) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine.

Molecular Properties

Compound Name(2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine
PubChem CID178047791
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name(2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine
SMILES[H]/N=C/C=C(\CC)C(=C)/C=C\C(=C)CCl
InChIInChI=1S/C12H16ClN/c1-4-12(7-8-14)11(3)6-5-10(2)9-13/h5-8,14H,2-4,9H2,1H3/b6-5-,12-7+,14-8+
InChIKeyTUEIGJIXCBDIDI-ROTPRYAASA-N
XLogP3.88
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-3-(chloromethyl)-6-fluorohexa-2,4-dien-1-imine
CID 144360665
(E,2Z)-2-[(E)-3-chloroprop-2-enylidene]hept-3-en-1-imine
CID 89085027
(Z)-5-chloro-2-ethylhept-2-en-1-imine
CID 90764978
3-Ethenylhex-2-en-1-imine
CID 91061644
(2E,4E,6E)-3,7-dichloro-4-methylnona-2,4,6,8-tetraen-1-imine
CID 122535096
4-Ethylidenehept-2-en-1-imine
CID 123756427
3-Propylhexa-2,4-dien-1-imine
CID 123863883
(2Z,4E)-5-methylocta-2,4-dien-1-imine
CID 126491468
(2Z,4Z)-3,5-dimethylocta-2,4-dien-1-imine
CID 132097388
(2Z,4Z)-3-propylhexa-2,4-dien-1-imine
CID 132162278
(2Z,5E)-6-methyl-4-methylidenenona-2,5-dien-1-imine
CID 138512028
ethane;(2Z)-3-ethenyl-4-methylpenta-2,4-dien-1-imine
CID 141953762

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine?
The IUPAC name of (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine (CID 178047791) is (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine.
What is the SMILES notation for (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine?
The canonical SMILES for (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine is [H]/N=C/C=C(\CC)C(=C)/C=C\C(=C)CCl.
What is the InChIKey of (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine?
The InChIKey is TUEIGJIXCBDIDI-ROTPRYAASA-N. The full InChI is InChI=1S/C12H16ClN/c1-4-12(7-8-14)11(3)6-5-10(2)9-13/h5-8,14H,2-4,9H2,1H3/b6-5-,12-7+,14-8+.
What are the key properties of (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine?
(2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine has a molecular weight of 209.72 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-7-(chloromethyl)-3-ethyl-4-methylideneocta-2,5,7-trien-1-imine is sourced from PubChem (CID 178047791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).