(E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne

C19H31FO4 — CID 23242479

IUPAC(E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne
SMILESC=CCOC(CC)/C(OCOCCOC)=C(\F)C#CCCCCC
InChIInChI=1S/C19H31FO4/c1-5-8-9-10-11-12-17(20)19(18(7-3)23-13-6-2)24-16-22-15-14-21-4/h6,18H,2,5,7-10,13-16H2,1,3-4H3/b19-17+
InChIKeyBINBUVCQKCCMRQ-HTXNQAPBSA-N
MW342.45 g/mol
LogP4.37
Rot. Bonds14

About (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne

(E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne (PubChem CID 23242479) has the molecular formula C19H31FO4 and a molecular weight of 342.45 g/mol. Its IUPAC name is (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne.

Molecular Properties

Compound Name(E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne
PubChem CID23242479
Molecular FormulaC19H31FO4
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne
SMILESC=CCOC(CC)/C(OCOCCOC)=C(\F)C#CCCCCC
InChIInChI=1S/C19H31FO4/c1-5-8-9-10-11-12-17(20)19(18(7-3)23-13-6-2)24-16-22-15-14-21-4/h6,18H,2,5,7-10,13-16H2,1,3-4H3/b19-17+
InChIKeyBINBUVCQKCCMRQ-HTXNQAPBSA-N
XLogP4.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.37
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-fluoro-3-(2-methoxyethoxymethoxy)-4-prop-2-enoxyhex-2-ene
CID 21597264
(3E)-3-fluoro-4-(2-methoxyethoxymethoxy)-5-prop-2-enoxyhepta-1,3-diene
CID 23242478
(E)-5-fluoro-6-(2-methoxyethoxymethoxy)-2-methyl-7-prop-2-enoxynon-5-en-3-yn-2-ol
CID 23242480
(E)-4-fluoro-5-(2-methoxyethoxymethoxy)-6-prop-2-enoxyoct-4-en-2-yn-1-ol
CID 23242481
4-Hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 139609816

Frequently Asked Questions

What is the IUPAC name of (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne?
The IUPAC name of (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne (CID 23242479) is (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne.
What is the SMILES notation for (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne?
The canonical SMILES for (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne is C=CCOC(CC)/C(OCOCCOC)=C(\F)C#CCCCCC.
What is the InChIKey of (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne?
The InChIKey is BINBUVCQKCCMRQ-HTXNQAPBSA-N. The full InChI is InChI=1S/C19H31FO4/c1-5-8-9-10-11-12-17(20)19(18(7-3)23-13-6-2)24-16-22-15-14-21-4/h6,18H,2,5,7-10,13-16H2,1,3-4H3/b19-17+.
What are the key properties of (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne?
(E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne has a molecular weight of 342.45 g/mol, XLogP of 4.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne is sourced from PubChem (CID 23242479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).