(3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene

C14H23FO4 — CID 23242478

IUPAC(3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene
SMILESC=CCOC(CC)/C(OCOCCOC)=C(\F)C=C
InChIInChI=1S/C14H23FO4/c1-5-8-18-13(7-3)14(12(15)6-2)19-11-17-10-9-16-4/h5-6,13H,1-2,7-11H2,3-4H3/b14-12+
InChIKeyNHRDIJXKCMNHPT-WYMLVPIESA-N
MW274.33 g/mol
LogP2.97
Rot. Bonds12

About (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene

(3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene (PubChem CID 23242478) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene.

Molecular Properties

Compound Name(3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene
PubChem CID23242478
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Name(3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene
SMILESC=CCOC(CC)/C(OCOCCOC)=C(\F)C=C
InChIInChI=1S/C14H23FO4/c1-5-8-18-13(7-3)14(12(15)6-2)19-11-17-10-9-16-4/h5-6,13H,1-2,7-11H2,3-4H3/b14-12+
InChIKeyNHRDIJXKCMNHPT-WYMLVPIESA-N
XLogP2.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-fluoro-3-(2-methoxyethoxymethoxy)-4-prop-2-enoxyhex-2-ene
CID 21597264
(6R)-2,6-bis(methoxymethoxy)cyclohexa-1,3-diene
CID 164671074
(3Z,5Z)-4-fluoro-5-(2-methoxyethoxymethoxy)octa-1,3,5-triene
CID 21597267
(E)-1-fluoro-2-(2-methoxyethoxymethoxy)-3-prop-2-enoxypent-1-ene
CID 23242475
(Z)-1-fluoro-2-(2-methoxyethoxymethoxy)-3-prop-2-enoxypent-1-ene
CID 23242476
(E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne
CID 23242479
(E)-4-fluoro-5-(2-methoxyethoxymethoxy)-6-prop-2-enoxyoct-4-en-2-yn-1-ol
CID 23242481
1-Fluoro-2-(2-methoxyethoxymethoxy)-3-prop-2-enoxypent-1-ene
CID 73811616
(E)-4-fluoro-5-(2-methoxyethoxymethoxy)-6-prop-2-enoxyoct-4-en-3-ol
CID 101994174
(4E)-4-fluoro-5-(2-methoxyethoxymethoxy)-6-prop-2-enoxyocta-1,4-dien-3-ol
CID 101994175
(R,Z)-3-[(2-Methoxyethoxy)methoxy]-2,3,4,7-tetrahydrooxepine
CID 25129100
6-[3,4-dihydro-2H-pyran-2-yloxy(ethoxy)methyl]-2H-pyran
CID 57252083

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene?
The IUPAC name of (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene (CID 23242478) is (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene.
What is the SMILES notation for (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene?
The canonical SMILES for (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene is C=CCOC(CC)/C(OCOCCOC)=C(\F)C=C.
What is the InChIKey of (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene?
The InChIKey is NHRDIJXKCMNHPT-WYMLVPIESA-N. The full InChI is InChI=1S/C14H23FO4/c1-5-8-18-13(7-3)14(12(15)6-2)19-11-17-10-9-16-4/h5-6,13H,1-2,7-11H2,3-4H3/b14-12+.
What are the key properties of (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene?
(3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene has a molecular weight of 274.33 g/mol, XLogP of 2.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene is sourced from PubChem (CID 23242478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).