ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol

C23H33F3O2 — CID 142813253

IUPACethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol
SMILESC=C/C=C(\C=C)CCC(O)(CC(C)c1cc(C)ccc1OC)C(F)(F)F.CC
InChIInChI=1S/C21H27F3O2.C2H6/c1-6-8-17(7-2)11-12-20(25,21(22,23)24)14-16(4)18-13-15(3)9-10-19(18)26-5;1-2/h6-10,13,16,25H,1-2,11-12,14H2,3-5H3;1-2H3/b17-8+;
InChIKeyWKESZNCGIFEHQF-XIDBHWPPSA-N
MW398.51 g/mol
LogP6.90
Rot. Bonds9

About ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol

ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol (PubChem CID 142813253) has the molecular formula C23H33F3O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol.

Molecular Properties

Compound Nameethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol
PubChem CID142813253
Molecular FormulaC23H33F3O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Nameethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol
SMILESC=C/C=C(\C=C)CCC(O)(CC(C)c1cc(C)ccc1OC)C(F)(F)F.CC
InChIInChI=1S/C21H27F3O2.C2H6/c1-6-8-17(7-2)11-12-20(25,21(22,23)24)14-16(4)18-13-15(3)9-10-19(18)26-5;1-2/h6-10,13,16,25H,1-2,11-12,14H2,3-5H3;1-2H3/b17-8+;
InChIKeyWKESZNCGIFEHQF-XIDBHWPPSA-N
XLogP6.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
CID 142813230
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
CID 142813231
2-[(Z)-hex-4-en-2-yl]-1-methoxy-4-methylbenzene
CID 83933072
2-(1-chloropropan-2-yl)-1-methoxy-4-methylbenzene
CID 13450101
2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane
CID 142813218
[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
CID 7047666
1-methoxy-2-(1-methoxyethyl)-4-methylbenzene
CID 71396401
1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol
CID 141115742
1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol
CID 83958038
1,1,1-trifluoro-3-[1-(2-methoxy-5-methylphenyl)ethylamino]propan-2-ol
CID 103778660
4-hydroxy-4-(2-methoxy-5-methylphenyl)-N-propan-2-ylbutanamide
CID 112510957
2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine
CID 107443810

Frequently Asked Questions

What is the IUPAC name of ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol?
The IUPAC name of ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol (CID 142813253) is ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol.
What is the SMILES notation for ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol?
The canonical SMILES for ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol is C=C/C=C(\C=C)CCC(O)(CC(C)c1cc(C)ccc1OC)C(F)(F)F.CC.
What is the InChIKey of ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol?
The InChIKey is WKESZNCGIFEHQF-XIDBHWPPSA-N. The full InChI is InChI=1S/C21H27F3O2.C2H6/c1-6-8-17(7-2)11-12-20(25,21(22,23)24)14-16(4)18-13-15(3)9-10-19(18)26-5;1-2/h6-10,13,16,25H,1-2,11-12,14H2,3-5H3;1-2H3/b17-8+;.
What are the key properties of ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol?
ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol has a molecular weight of 398.51 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol is sourced from PubChem (CID 142813253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).