(2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol

C13H21FO4 — CID 129160832

IUPAC(2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol
SMILESC=C/C(OC)=C(\C=C(/C)F)[C@H](CO)OCCOC
InChIInChI=1S/C13H21FO4/c1-5-12(17-4)11(8-10(2)14)13(9-15)18-7-6-16-3/h5,8,13,15H,1,6-7,9H2,2-4H3/b10-8+,12-11-/t13-/m0/s1
InChIKeyMKRGIMKIQBCAGE-AZTWYYBJSA-N
MW260.31 g/mol
LogP1.97
Rot. Bonds9

About (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol

(2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol (PubChem CID 129160832) has the molecular formula C13H21FO4 and a molecular weight of 260.31 g/mol. Its IUPAC name is (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol
PubChem CID129160832
Molecular FormulaC13H21FO4
Molecular Weight260.31 g/mol
Exact Mass260.14
IUPAC Name(2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol
SMILESC=C/C(OC)=C(\C=C(/C)F)[C@H](CO)OCCOC
InChIInChI=1S/C13H21FO4/c1-5-12(17-4)11(8-10(2)14)13(9-15)18-7-6-16-3/h5,8,13,15H,1,6-7,9H2,2-4H3/b10-8+,12-11-/t13-/m0/s1
InChIKeyMKRGIMKIQBCAGE-AZTWYYBJSA-N
XLogP1.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol?
The IUPAC name of (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol (CID 129160832) is (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol.
What is the SMILES notation for (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol?
The canonical SMILES for (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol is C=C/C(OC)=C(\C=C(/C)F)[C@H](CO)OCCOC.
What is the InChIKey of (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol?
The InChIKey is MKRGIMKIQBCAGE-AZTWYYBJSA-N. The full InChI is InChI=1S/C13H21FO4/c1-5-12(17-4)11(8-10(2)14)13(9-15)18-7-6-16-3/h5,8,13,15H,1,6-7,9H2,2-4H3/b10-8+,12-11-/t13-/m0/s1.
What are the key properties of (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol?
(2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol has a molecular weight of 260.31 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z)-3-[(E)-2-fluoroprop-1-enyl]-4-methoxy-2-(2-methoxyethoxy)hexa-3,5-dien-1-ol is sourced from PubChem (CID 129160832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).