(5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene

C9H15ClO — CID 138465032

IUPAC(5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene
SMILESC=CCC(Cl)/C(C)=C(\C)OC
InChIInChI=1S/C9H15ClO/c1-5-6-9(10)7(2)8(3)11-4/h5,9H,1,6H2,2-4H3/b8-7+
InChIKeyMKKGTJBIUMVLBT-BQYQJAHWSA-N
MW174.67 g/mol
LogP3.11
Rot. Bonds4

About (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene

(5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene (PubChem CID 138465032) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene.

Molecular Properties

Compound Name(5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene
PubChem CID138465032
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name(5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene
SMILESC=CCC(Cl)/C(C)=C(\C)OC
InChIInChI=1S/C9H15ClO/c1-5-6-9(10)7(2)8(3)11-4/h5,9H,1,6H2,2-4H3/b8-7+
InChIKeyMKKGTJBIUMVLBT-BQYQJAHWSA-N
XLogP3.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene?
The IUPAC name of (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene (CID 138465032) is (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene.
What is the SMILES notation for (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene?
The canonical SMILES for (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene is C=CCC(Cl)/C(C)=C(\C)OC.
What is the InChIKey of (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene?
The InChIKey is MKKGTJBIUMVLBT-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15ClO/c1-5-6-9(10)7(2)8(3)11-4/h5,9H,1,6H2,2-4H3/b8-7+.
What are the key properties of (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene?
(5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene has a molecular weight of 174.67 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-chloro-6-methoxy-5-methylhepta-1,5-diene is sourced from PubChem (CID 138465032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).