(3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene

C15H25FO2 — CID 176701512

IUPAC(3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene
SMILESC=C(F)/C=C(/OCCOC(C)(C)C)C(=C)C(C)C
InChIInChI=1S/C15H25FO2/c1-11(2)13(4)14(10-12(3)16)17-8-9-18-15(5,6)7/h10-11H,3-4,8-9H2,1-2,5-7H3/b14-10+
InChIKeyVNNBPDQUUYQTLN-GXDHUFHOSA-N
MW256.36 g/mol
LogP4.40
Rot. Bonds7

About (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene

(3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene (PubChem CID 176701512) has the molecular formula C15H25FO2 and a molecular weight of 256.36 g/mol. Its IUPAC name is (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene.

Molecular Properties

Compound Name(3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene
PubChem CID176701512
Molecular FormulaC15H25FO2
Molecular Weight256.36 g/mol
Exact Mass256.18
IUPAC Name(3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene
SMILESC=C(F)/C=C(/OCCOC(C)(C)C)C(=C)C(C)C
InChIInChI=1S/C15H25FO2/c1-11(2)13(4)14(10-12(3)16)17-8-9-18-15(5,6)7/h10-11H,3-4,8-9H2,1-2,5-7H3/b14-10+
InChIKeyVNNBPDQUUYQTLN-GXDHUFHOSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

(3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene
CID 145498388
1,3-Difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene
CID 155038613
(2E,4E)-4-[2-(2-fluoropropoxy)ethoxy]-3-methoxy-6-methylideneocta-2,4-diene
CID 155119673
(3E)-2-fluoro-4-methoxy-6-methyl-5-methylidenehepta-1,3-diene
CID 156795248
2-Propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene
CID 163524903
2-[(6-Ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 167055857
(7S)-2-(2-ethoxyethoxy)-7-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
CID 173876665
2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]oxolane
CID 176700644
(3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene
CID 176700998
(3E)-2-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene
CID 176701211
2-(Fluoromethyl)-5-(2-methoxy-2-methylpropoxy)cyclohepta-1,3,5-triene
CID 144441790
(3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145121909

Frequently Asked Questions

What is the IUPAC name of (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene?
The IUPAC name of (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene (CID 176701512) is (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene.
What is the SMILES notation for (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene?
The canonical SMILES for (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene is C=C(F)/C=C(/OCCOC(C)(C)C)C(=C)C(C)C.
What is the InChIKey of (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene?
The InChIKey is VNNBPDQUUYQTLN-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H25FO2/c1-11(2)13(4)14(10-12(3)16)17-8-9-18-15(5,6)7/h10-11H,3-4,8-9H2,1-2,5-7H3/b14-10+.
What are the key properties of (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene?
(3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene has a molecular weight of 256.36 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene is sourced from PubChem (CID 176701512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).