5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene

C16H21FO — CID 145014074

IUPAC5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene
SMILESC=C/C(C1=CC=C(F)C(CC)C1)=C(\C=C/C)OC
InChIInChI=1S/C16H21FO/c1-5-8-16(18-4)14(7-3)13-9-10-15(17)12(6-2)11-13/h5,7-10,12H,3,6,11H2,1-2,4H3/b8-5-,16-14-
InChIKeyPPAIDDOJPKCSTG-KPARVCKKSA-N
MW248.34 g/mol
LogP4.86
Rot. Bonds5

About 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene

5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene (PubChem CID 145014074) has the molecular formula C16H21FO and a molecular weight of 248.34 g/mol. Its IUPAC name is 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene
PubChem CID145014074
Molecular FormulaC16H21FO
Molecular Weight248.34 g/mol
Exact Mass248.16
IUPAC Name5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene
SMILESC=C/C(C1=CC=C(F)C(CC)C1)=C(\C=C/C)OC
InChIInChI=1S/C16H21FO/c1-5-8-16(18-4)14(7-3)13-9-10-15(17)12(6-2)11-13/h5,7-10,12H,3,6,11H2,1-2,4H3/b8-5-,16-14-
InChIKeyPPAIDDOJPKCSTG-KPARVCKKSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene?
The IUPAC name of 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene (CID 145014074) is 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene?
The canonical SMILES for 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene is C=C/C(C1=CC=C(F)C(CC)C1)=C(\C=C/C)OC.
What is the InChIKey of 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene?
The InChIKey is PPAIDDOJPKCSTG-KPARVCKKSA-N. The full InChI is InChI=1S/C16H21FO/c1-5-8-16(18-4)14(7-3)13-9-10-15(17)12(6-2)11-13/h5,7-10,12H,3,6,11H2,1-2,4H3/b8-5-,16-14-.
What are the key properties of 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene?
5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene has a molecular weight of 248.34 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-fluoro-1-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 145014074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).