(3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene

C14H20F2O2 — CID 122479835

IUPAC(3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene
SMILESC=C(CC)COC(C)C(=C)/C(F)=C(/F)C(=C)OC
InChIInChI=1S/C14H20F2O2/c1-7-9(2)8-18-11(4)10(3)13(15)14(16)12(5)17-6/h11H,2-3,5,7-8H2,1,4,6H3/b14-13-
InChIKeyIBGKTXWIWZBXKK-YPKPFQOOSA-N
MW258.31 g/mol
LogP4.22
Rot. Bonds8

About (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene

(3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene (PubChem CID 122479835) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene.

Molecular Properties

Compound Name(3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene
PubChem CID122479835
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name(3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene
SMILESC=C(CC)COC(C)C(=C)/C(F)=C(/F)C(=C)OC
InChIInChI=1S/C14H20F2O2/c1-7-9(2)8-18-11(4)10(3)13(15)14(16)12(5)17-6/h11H,2-3,5,7-8H2,1,4,6H3/b14-13-
InChIKeyIBGKTXWIWZBXKK-YPKPFQOOSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Butoxy-6-fluoro-2-methylcyclohexa-1,3-diene
CID 68274748
4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 89259538
1,6-Difluoro-5-methoxy-2,3-dimethyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
CID 123606962
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
(3Z,5E)-5-ethyl-2-fluoro-7-propan-2-yloxyhepta-1,3,5-triene
CID 130371096
6-[(1Z,3Z)-1,2-difluoro-3-methylpenta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyran
CID 130435926
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
2-[(1Z,3Z)-2-methylhepta-1,3-dienoxy]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 141875177
(3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene
CID 142462037
(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-propoxypentadeca-1,3,7,11-tetraene
CID 143772363
(3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methylbut-3-enoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene
CID 143772375

Frequently Asked Questions

What is the IUPAC name of (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene?
The IUPAC name of (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene (CID 122479835) is (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene.
What is the SMILES notation for (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene?
The canonical SMILES for (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene is C=C(CC)COC(C)C(=C)/C(F)=C(/F)C(=C)OC.
What is the InChIKey of (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene?
The InChIKey is IBGKTXWIWZBXKK-YPKPFQOOSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-7-9(2)8-18-11(4)10(3)13(15)14(16)12(5)17-6/h11H,2-3,5,7-8H2,1,4,6H3/b14-13-.
What are the key properties of (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene?
(3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene has a molecular weight of 258.31 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene is sourced from PubChem (CID 122479835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).