(5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane

C25H41F3O — CID 143175554

IUPAC(5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane
SMILESCC.CCCCCC1CC(=C/C=C/C2CCC(CCC)CC2)/C(=C/F)OC1(F)F
InChIInChI=1S/C23H35F3O.C2H6/c1-3-5-6-11-21-16-20(22(17-24)27-23(21,25)26)10-7-9-19-14-12-18(8-4-2)13-15-19;1-2/h7,9-10,17-19,21H,3-6,8,11-16H2,1-2H3;1-2H3/b9-7+,20-10-,22-17-;
InChIKeyKCVUNYLZCNVXHN-YIYFUFKKSA-N
MW414.60 g/mol
LogP9.12
Rot. Bonds8

About (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane

(5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane (PubChem CID 143175554) has the molecular formula C25H41F3O and a molecular weight of 414.60 g/mol. Its IUPAC name is (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane.

Molecular Properties

Compound Name(5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane
PubChem CID143175554
Molecular FormulaC25H41F3O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Name(5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane
SMILESCC.CCCCCC1CC(=C/C=C/C2CCC(CCC)CC2)/C(=C/F)OC1(F)F
InChIInChI=1S/C23H35F3O.C2H6/c1-3-5-6-11-21-16-20(22(17-24)27-23(21,25)26)10-7-9-19-14-12-18(8-4-2)13-15-19;1-2/h7,9-10,17-19,21H,3-6,8,11-16H2,1-2H3;1-2H3/b9-7+,20-10-,22-17-;
InChIKeyKCVUNYLZCNVXHN-YIYFUFKKSA-N
XLogP9.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane?
The IUPAC name of (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane (CID 143175554) is (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane.
What is the SMILES notation for (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane?
The canonical SMILES for (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane is CC.CCCCCC1CC(=C/C=C/C2CCC(CCC)CC2)/C(=C/F)OC1(F)F.
What is the InChIKey of (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane?
The InChIKey is KCVUNYLZCNVXHN-YIYFUFKKSA-N. The full InChI is InChI=1S/C23H35F3O.C2H6/c1-3-5-6-11-21-16-20(22(17-24)27-23(21,25)26)10-7-9-19-14-12-18(8-4-2)13-15-19;1-2/h7,9-10,17-19,21H,3-6,8,11-16H2,1-2H3;1-2H3/b9-7+,20-10-,22-17-;.
What are the key properties of (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane?
(5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane has a molecular weight of 414.60 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z)-2,2-difluoro-6-(fluoromethylidene)-3-pentyl-5-[(E)-3-(4-propylcyclohexyl)prop-2-enylidene]oxane;ethane is sourced from PubChem (CID 143175554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).