(3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene

C14H20ClFO2 — CID 89207126

IUPAC(3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene
SMILESC=CC(=C\C)/C(F)=C\C(COCOC)=C(\Cl)CC
InChIInChI=1S/C14H20ClFO2/c1-5-11(6-2)14(16)8-12(13(15)7-3)9-18-10-17-4/h5-6,8H,1,7,9-10H2,2-4H3/b11-6+,13-12-,14-8+
InChIKeyLBYDYJZWXNWCJU-ITEWHTRQSA-N
MW274.76 g/mol
LogP4.50
Rot. Bonds8

About (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene

(3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene (PubChem CID 89207126) has the molecular formula C14H20ClFO2 and a molecular weight of 274.76 g/mol. Its IUPAC name is (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene.

Molecular Properties

Compound Name(3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene
PubChem CID89207126
Molecular FormulaC14H20ClFO2
Molecular Weight274.76 g/mol
Exact Mass274.11
IUPAC Name(3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene
SMILESC=CC(=C\C)/C(F)=C\C(COCOC)=C(\Cl)CC
InChIInChI=1S/C14H20ClFO2/c1-5-11(6-2)14(16)8-12(13(15)7-3)9-18-10-17-4/h5-6,8H,1,7,9-10H2,2-4H3/b11-6+,13-12-,14-8+
InChIKeyLBYDYJZWXNWCJU-ITEWHTRQSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene?
The IUPAC name of (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene (CID 89207126) is (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene.
What is the SMILES notation for (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene?
The canonical SMILES for (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene is C=CC(=C\C)/C(F)=C\C(COCOC)=C(\Cl)CC.
What is the InChIKey of (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene?
The InChIKey is LBYDYJZWXNWCJU-ITEWHTRQSA-N. The full InChI is InChI=1S/C14H20ClFO2/c1-5-11(6-2)14(16)8-12(13(15)7-3)9-18-10-17-4/h5-6,8H,1,7,9-10H2,2-4H3/b11-6+,13-12-,14-8+.
What are the key properties of (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene?
(3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene has a molecular weight of 274.76 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E,6Z)-7-chloro-3-ethylidene-4-fluoro-6-(methoxymethoxymethyl)nona-1,4,6-triene is sourced from PubChem (CID 89207126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).