(3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane

C17H30F2O2 — CID 145298574

IUPAC(3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)COC(C)CC.CCC
InChIInChI=1S/C14H22F2O2.C3H8/c1-7-10(3)18-8-9(2)11(4)13(15)14(16)12(5)17-6;1-3-2/h9-10H,4-5,7-8H2,1-3,6H3;3H2,1-2H3/b14-13-;
InChIKeyHGPNLXINCLMVOW-HPWRNOGASA-N
MW304.42 g/mol
LogP5.72
Rot. Bonds8

About (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane

(3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane (PubChem CID 145298574) has the molecular formula C17H30F2O2 and a molecular weight of 304.42 g/mol. Its IUPAC name is (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane.

Molecular Properties

Compound Name(3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane
PubChem CID145298574
Molecular FormulaC17H30F2O2
Molecular Weight304.42 g/mol
Exact Mass304.22
IUPAC Name(3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)COC(C)CC.CCC
InChIInChI=1S/C14H22F2O2.C3H8/c1-7-10(3)18-8-9(2)11(4)13(15)14(16)12(5)17-6;1-3-2/h9-10H,4-5,7-8H2,1-3,6H3;3H2,1-2H3/b14-13-;
InChIKeyHGPNLXINCLMVOW-HPWRNOGASA-N
XLogP5.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane?
The IUPAC name of (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane (CID 145298574) is (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane.
What is the SMILES notation for (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane?
The canonical SMILES for (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane is C=C(OC)/C(F)=C(/F)C(=C)C(C)COC(C)CC.CCC.
What is the InChIKey of (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane?
The InChIKey is HGPNLXINCLMVOW-HPWRNOGASA-N. The full InChI is InChI=1S/C14H22F2O2.C3H8/c1-7-10(3)18-8-9(2)11(4)13(15)14(16)12(5)17-6;1-3-2/h9-10H,4-5,7-8H2,1-3,6H3;3H2,1-2H3/b14-13-;.
What are the key properties of (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane?
(3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane has a molecular weight of 304.42 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-butan-2-yloxy-3,4-difluoro-2-methoxy-6-methyl-5-methylidenehepta-1,3-diene;propane is sourced from PubChem (CID 145298574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).