(3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene

C12H19FO2 — CID 176700998

IUPAC(3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene
SMILESC=C/C(F)=C(/OCCOC)C(=C)C(C)C
InChIInChI=1S/C12H19FO2/c1-6-11(13)12(10(4)9(2)3)15-8-7-14-5/h6,9H,1,4,7-8H2,2-3,5H3/b12-11-
InChIKeyKSJQPWAHZMYJLS-QXMHVHEDSA-N
MW214.28 g/mol
LogP3.23
Rot. Bonds7

About (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene

(3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene (PubChem CID 176700998) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene.

Molecular Properties

Compound Name(3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene
PubChem CID176700998
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name(3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene
SMILESC=C/C(F)=C(/OCCOC)C(=C)C(C)C
InChIInChI=1S/C12H19FO2/c1-6-11(13)12(10(4)9(2)3)15-8-7-14-5/h6,9H,1,4,7-8H2,2-3,5H3/b12-11-
InChIKeyKSJQPWAHZMYJLS-QXMHVHEDSA-N
XLogP3.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene?
The IUPAC name of (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene (CID 176700998) is (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene.
What is the SMILES notation for (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene?
The canonical SMILES for (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene is C=C/C(F)=C(/OCCOC)C(=C)C(C)C.
What is the InChIKey of (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene?
The InChIKey is KSJQPWAHZMYJLS-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H19FO2/c1-6-11(13)12(10(4)9(2)3)15-8-7-14-5/h6,9H,1,4,7-8H2,2-3,5H3/b12-11-.
What are the key properties of (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene?
(3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene has a molecular weight of 214.28 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene is sourced from PubChem (CID 176700998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).