(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol

C19H29F3O3 — CID 89037117

IUPAC(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol
SMILESC=CCC/C(=C\COC/C(C)=C\[C@@H](C)[C@H](O)[C@H](C=C)OC)C(F)(F)F
InChIInChI=1S/C19H29F3O3/c1-6-8-9-16(19(20,21)22)10-11-25-13-14(3)12-15(4)18(23)17(7-2)24-5/h6-7,10,12,15,17-18,23H,1-2,8-9,11,13H2,3-5H3/b14-12-,16-10+/t15-,17+,18+/m1/s1
InChIKeyIFQDUUHEDMDHAO-JIVDYOPVSA-N
MW362.43 g/mol
LogP4.60
Rot. Bonds12

About (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol

(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol (PubChem CID 89037117) has the molecular formula C19H29F3O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol
PubChem CID89037117
Molecular FormulaC19H29F3O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol
SMILESC=CCC/C(=C\COC/C(C)=C\[C@@H](C)[C@H](O)[C@H](C=C)OC)C(F)(F)F
InChIInChI=1S/C19H29F3O3/c1-6-8-9-16(19(20,21)22)10-11-25-13-14(3)12-15(4)18(23)17(7-2)24-5/h6-7,10,12,15,17-18,23H,1-2,8-9,11,13H2,3-5H3/b14-12-,16-10+/t15-,17+,18+/m1/s1
InChIKeyIFQDUUHEDMDHAO-JIVDYOPVSA-N
XLogP4.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol (CID 89037117) is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol is C=CCC/C(=C\COC/C(C)=C\[C@@H](C)[C@H](O)[C@H](C=C)OC)C(F)(F)F.
What is the InChIKey of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol?
The InChIKey is IFQDUUHEDMDHAO-JIVDYOPVSA-N. The full InChI is InChI=1S/C19H29F3O3/c1-6-8-9-16(19(20,21)22)10-11-25-13-14(3)12-15(4)18(23)17(7-2)24-5/h6-7,10,12,15,17-18,23H,1-2,8-9,11,13H2,3-5H3/b14-12-,16-10+/t15-,17+,18+/m1/s1.
What are the key properties of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol?
(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol has a molecular weight of 362.43 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2E)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-ol is sourced from PubChem (CID 89037117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).