3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene

C14H22F2O — CID 91231528

IUPAC3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene
SMILESC=C(C=CC(=CC)OCC(F)(F)CC)C(C)C
InChIInChI=1S/C14H22F2O/c1-6-13(9-8-12(5)11(3)4)17-10-14(15,16)7-2/h6,8-9,11H,5,7,10H2,1-4H3
InChIKeyOUPSEEQBGWNILU-UHFFFAOYSA-N
MW244.32 g/mol
LogP4.72
Rot. Bonds7

About 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene

3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene (PubChem CID 91231528) has the molecular formula C14H22F2O and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene.

Molecular Properties

Compound Name3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene
PubChem CID91231528
Molecular FormulaC14H22F2O
Molecular Weight244.32 g/mol
Exact Mass244.16
IUPAC Name3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene
SMILESC=C(C=CC(=CC)OCC(F)(F)CC)C(C)C
InChIInChI=1S/C14H22F2O/c1-6-13(9-8-12(5)11(3)4)17-10-14(15,16)7-2/h6,8-9,11H,5,7,10H2,1-4H3
InChIKeyOUPSEEQBGWNILU-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 54.72
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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Related Compounds

5-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67967853
2-Ethoxy-1,3-difluoro-5-methylcyclohexa-1,3-diene
CID 68261097
(5S)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68305761
(5R)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70216832
5-Ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 70273700
(6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70326594
5-[(E)-2-fluoroethenyl]-6-[(Z)-1-fluoroprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 71070342
6-[(Z)-1-fluoroprop-1-enyl]-5-[(E)-2-fluoroprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 71070397
5-[(E)-2-fluoroethenyl]-6-(1-fluoro-2-methylprop-1-enyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070560
(5E)-6-ethylidene-5-[(Z)-1-methoxybut-2-enylidene]-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 71122739
2-(3-Methylcyclohexa-1,3-dien-1-yl)oxy-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 71233033
6-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 77824159

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene?
The IUPAC name of 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene (CID 91231528) is 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene.
What is the SMILES notation for 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene?
The canonical SMILES for 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene is C=C(C=CC(=CC)OCC(F)(F)CC)C(C)C.
What is the InChIKey of 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene?
The InChIKey is OUPSEEQBGWNILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O/c1-6-13(9-8-12(5)11(3)4)17-10-14(15,16)7-2/h6,8-9,11H,5,7,10H2,1-4H3.
What are the key properties of 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene?
3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene has a molecular weight of 244.32 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene is sourced from PubChem (CID 91231528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).