5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane

C26H29F5O3 — CID 143772901

IUPAC5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane
SMILESC=C(/C=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC)OC(F)(F)C1CCC(C)OC1
InChIInChI=1S/C26H29F5O3/c1-15(9-10-16(2)20(6)24(28)25(29)21(7)32-8)19(5)23(27)13-18(4)34-26(30,31)22-12-11-17(3)33-14-22/h9-10,13,17,22H,1-2,4-7,11-12,14H2,3,8H3/b10-9-,23-13+,25-24-
InChIKeyQAOHAFYNWYSDQR-CHPSGTEFSA-N
MW484.51 g/mol
LogP7.87
Rot. Bonds12

About 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane

5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane (PubChem CID 143772901) has the molecular formula C26H29F5O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane.

Molecular Properties

Compound Name5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane
PubChem CID143772901
Molecular FormulaC26H29F5O3
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane
SMILESC=C(/C=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC)OC(F)(F)C1CCC(C)OC1
InChIInChI=1S/C26H29F5O3/c1-15(9-10-16(2)20(6)24(28)25(29)21(7)32-8)19(5)23(27)13-18(4)34-26(30,31)22-12-11-17(3)33-14-22/h9-10,13,17,22H,1-2,4-7,11-12,14H2,3,8H3/b10-9-,23-13+,25-24-
InChIKeyQAOHAFYNWYSDQR-CHPSGTEFSA-N
XLogP7.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1Z,5Z,7Z)-9-fluoro-7-methyl-3-methylidenedeca-1,5,7-trienyl]-3,5-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 89259496
4-(8-Fluoro-6-methyl-5-methylidenenona-1,3-dien-4-yl)oxyoxane
CID 123801205
2-Methyl-5-[(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxymethyl]oxane
CID 137537754
5-[Difluoro-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-methyloxane
CID 137537756
2-ethenyl-5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889269
5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-2-ethenyloxane
CID 143889335
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane
CID 143889350
2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
CID 143889646
5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane
CID 143889689
2-methyl-5-[[(3Z,7Z)-3,4,7,8-tetrafluoro-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]oxymethyl]oxane
CID 145301366
5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane
CID 143889266
5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane
CID 143889400

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane?
The IUPAC name of 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane (CID 143772901) is 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane.
What is the SMILES notation for 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane?
The canonical SMILES for 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane is C=C(/C=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC)OC(F)(F)C1CCC(C)OC1.
What is the InChIKey of 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane?
The InChIKey is QAOHAFYNWYSDQR-CHPSGTEFSA-N. The full InChI is InChI=1S/C26H29F5O3/c1-15(9-10-16(2)20(6)24(28)25(29)21(7)32-8)19(5)23(27)13-18(4)34-26(30,31)22-12-11-17(3)33-14-22/h9-10,13,17,22H,1-2,4-7,11-12,14H2,3,8H3/b10-9-,23-13+,25-24-.
What are the key properties of 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane?
5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane has a molecular weight of 484.51 g/mol, XLogP of 7.87, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane is sourced from PubChem (CID 143772901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).