1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane

C14H20F2O — CID 142422857

IUPAC1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane
SMILESC=C(/C=C\C(=C)C1CC(C(C)C)C1)OC(F)F
InChIInChI=1S/C14H20F2O/c1-9(2)12-7-13(8-12)10(3)5-6-11(4)17-14(15)16/h5-6,9,12-14H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyTZASEAFWXMUVDS-WAYWQWQTSA-N
MW242.31 g/mol
LogP4.53
Rot. Bonds6

About 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane

1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane (PubChem CID 142422857) has the molecular formula C14H20F2O and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane.

Molecular Properties

Compound Name1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane
PubChem CID142422857
Molecular FormulaC14H20F2O
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane
SMILESC=C(/C=C\C(=C)C1CC(C(C)C)C1)OC(F)F
InChIInChI=1S/C14H20F2O/c1-9(2)12-7-13(8-12)10(3)5-6-11(4)17-14(15)16/h5-6,9,12-14H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyTZASEAFWXMUVDS-WAYWQWQTSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane?
The IUPAC name of 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane (CID 142422857) is 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane.
What is the SMILES notation for 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane?
The canonical SMILES for 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane is C=C(/C=C\C(=C)C1CC(C(C)C)C1)OC(F)F.
What is the InChIKey of 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane?
The InChIKey is TZASEAFWXMUVDS-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H20F2O/c1-9(2)12-7-13(8-12)10(3)5-6-11(4)17-14(15)16/h5-6,9,12-14H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane?
1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane has a molecular weight of 242.31 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane is sourced from PubChem (CID 142422857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).