(4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene

C16H21FO — CID 144902482

IUPAC(4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene
SMILESC=C(C)C(=C)/C=C(/F)C(=C)CCOC(=C)C(=C)C
InChIInChI=1S/C16H21FO/c1-11(2)14(6)10-16(17)13(5)8-9-18-15(7)12(3)4/h10H,1,3,5-9H2,2,4H3/b16-10+
InChIKeyZSXHSYASZSCSRB-MHWRWJLKSA-N
MW248.34 g/mol
LogP5.02
Rot. Bonds8

About (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene

(4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene (PubChem CID 144902482) has the molecular formula C16H21FO and a molecular weight of 248.34 g/mol. Its IUPAC name is (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene.

Molecular Properties

Compound Name(4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene
PubChem CID144902482
Molecular FormulaC16H21FO
Molecular Weight248.34 g/mol
Exact Mass248.16
IUPAC Name(4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene
SMILESC=C(C)C(=C)/C=C(/F)C(=C)CCOC(=C)C(=C)C
InChIInChI=1S/C16H21FO/c1-11(2)14(6)10-16(17)13(5)8-9-18-15(7)12(3)4/h10H,1,3,5-9H2,2,4H3/b16-10+
InChIKeyZSXHSYASZSCSRB-MHWRWJLKSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.34
LogP ≤ 55.02
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'}

Analyze (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Butoxy-6-fluoro-2-methylcyclohexa-1,3-diene
CID 68274748
1-Ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene
CID 89020439
6-(2-Fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
CID 91554669
(3E)-6-(ethoxymethyl)-4-fluorohepta-1,3,6-triene
CID 118190307
(3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene
CID 122479835
3-(4-Fluoro-2,3-dimethylidenehex-4-enylidene)-2-methylideneoxane
CID 123415534
4-Ethenyl-3-ethylidene-2-(1-fluoroethoxy)hexa-1,4-diene
CID 123931875
(3Z,5Z)-4-ethyl-2-(2-fluoro-2-methylbutoxy)-3-prop-1-en-2-ylhepta-1,3,5-triene
CID 126711027
5-(1,1-difluoropropyl)-3-methyl-2-[(1E)-4-methyl-3-methylidene-1-propan-2-yloxypenta-1,4-dienyl]cyclohepta-1,3,5-triene
CID 132127195
1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene
CID 134389449
(3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene
CID 142089088
(3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene
CID 142462037

Frequently Asked Questions

What is the IUPAC name of (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene?
The IUPAC name of (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene (CID 144902482) is (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene.
What is the SMILES notation for (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene?
The canonical SMILES for (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene is C=C(C)C(=C)/C=C(/F)C(=C)CCOC(=C)C(=C)C.
What is the InChIKey of (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene?
The InChIKey is ZSXHSYASZSCSRB-MHWRWJLKSA-N. The full InChI is InChI=1S/C16H21FO/c1-11(2)14(6)10-16(17)13(5)8-9-18-15(7)12(3)4/h10H,1,3,5-9H2,2,4H3/b16-10+.
What are the key properties of (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene?
(4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene has a molecular weight of 248.34 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene is sourced from PubChem (CID 144902482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).