(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene

C13H23FO2 — CID 89318766

IUPAC(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene
SMILESCOCCCOC(/C=C\C(C)F)=C/C(C)C
InChIInChI=1S/C13H23FO2/c1-11(2)10-13(7-6-12(3)14)16-9-5-8-15-4/h6-7,10-12H,5,8-9H2,1-4H3/b7-6-,13-10+
InChIKeyAHFJENKOAKVSPR-MZAZUOCOSA-N
MW230.32 g/mol
LogP3.49
Rot. Bonds8

About (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene

(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene (PubChem CID 89318766) has the molecular formula C13H23FO2 and a molecular weight of 230.32 g/mol. Its IUPAC name is (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene.

Molecular Properties

Compound Name(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene
PubChem CID89318766
Molecular FormulaC13H23FO2
Molecular Weight230.32 g/mol
Exact Mass230.17
IUPAC Name(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene
SMILESCOCCCOC(/C=C\C(C)F)=C/C(C)C
InChIInChI=1S/C13H23FO2/c1-11(2)10-13(7-6-12(3)14)16-9-5-8-15-4/h6-7,10-12H,5,8-9H2,1-4H3/b7-6-,13-10+
InChIKeyAHFJENKOAKVSPR-MZAZUOCOSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 53.49
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 (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene?
The IUPAC name of (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene (CID 89318766) is (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene.
What is the SMILES notation for (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene?
The canonical SMILES for (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene is COCCCOC(/C=C\C(C)F)=C/C(C)C.
What is the InChIKey of (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene?
The InChIKey is AHFJENKOAKVSPR-MZAZUOCOSA-N. The full InChI is InChI=1S/C13H23FO2/c1-11(2)10-13(7-6-12(3)14)16-9-5-8-15-4/h6-7,10-12H,5,8-9H2,1-4H3/b7-6-,13-10+.
What are the key properties of (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene?
(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene has a molecular weight of 230.32 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene is sourced from PubChem (CID 89318766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).