(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene

C23H31FO2 — CID 145121899

IUPAC(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene
SMILESC=C(/C=C(/CCOC)C(=C)C(=C)/C(F)=C\C(=C)[C@@]1(C)C=CC(C)C1)OC
InChIInChI=1S/C23H31FO2/c1-16-9-11-23(6,15-16)17(2)13-22(24)20(5)19(4)21(10-12-25-7)14-18(3)26-8/h9,11,13-14,16H,2-5,10,12,15H2,1,6-8H3/b21-14-,22-13+/t16?,23-/m0/s1
InChIKeyMFKDNVRSSNFIOC-RQAOAXTQSA-N
MW358.50 g/mol
LogP6.23
Rot. Bonds10

About (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene

(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene (PubChem CID 145121899) has the molecular formula C23H31FO2 and a molecular weight of 358.50 g/mol. Its IUPAC name is (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene.

Molecular Properties

Compound Name(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene
PubChem CID145121899
Molecular FormulaC23H31FO2
Molecular Weight358.50 g/mol
Exact Mass358.23
IUPAC Name(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene
SMILESC=C(/C=C(/CCOC)C(=C)C(=C)/C(F)=C\C(=C)[C@@]1(C)C=CC(C)C1)OC
InChIInChI=1S/C23H31FO2/c1-16-9-11-23(6,15-16)17(2)13-22(24)20(5)19(4)21(10-12-25-7)14-18(3)26-8/h9,11,13-14,16H,2-5,10,12,15H2,1,6-8H3/b21-14-,22-13+/t16?,23-/m0/s1
InChIKeyMFKDNVRSSNFIOC-RQAOAXTQSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene?
The IUPAC name of (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene (CID 145121899) is (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene.
What is the SMILES notation for (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene?
The canonical SMILES for (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene is C=C(/C=C(/CCOC)C(=C)C(=C)/C(F)=C\C(=C)[C@@]1(C)C=CC(C)C1)OC.
What is the InChIKey of (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene?
The InChIKey is MFKDNVRSSNFIOC-RQAOAXTQSA-N. The full InChI is InChI=1S/C23H31FO2/c1-16-9-11-23(6,15-16)17(2)13-22(24)20(5)19(4)21(10-12-25-7)14-18(3)26-8/h9,11,13-14,16H,2-5,10,12,15H2,1,6-8H3/b21-14-,22-13+/t16?,23-/m0/s1.
What are the key properties of (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene?
(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene has a molecular weight of 358.50 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene is sourced from PubChem (CID 145121899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).