(5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene

C12H17FO — CID 129180554

IUPAC(5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene
SMILESC=CC1=C(F)C[C@](C)(CCOC)C=C1
InChIInChI=1S/C12H17FO/c1-4-10-5-6-12(2,7-8-14-3)9-11(10)13/h4-6H,1,7-9H2,2-3H3/t12-/m0/s1
InChIKeyUQUORELEYQOVOU-LBPRGKRZSA-N
MW196.26 g/mol
LogP3.40
Rot. Bonds4

About (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene

(5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene (PubChem CID 129180554) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene
PubChem CID129180554
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name(5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene
SMILESC=CC1=C(F)C[C@](C)(CCOC)C=C1
InChIInChI=1S/C12H17FO/c1-4-10-5-6-12(2,7-8-14-3)9-11(10)13/h4-6H,1,7-9H2,2-3H3/t12-/m0/s1
InChIKeyUQUORELEYQOVOU-LBPRGKRZSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene?
The IUPAC name of (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene (CID 129180554) is (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene is C=CC1=C(F)C[C@](C)(CCOC)C=C1.
What is the InChIKey of (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene?
The InChIKey is UQUORELEYQOVOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17FO/c1-4-10-5-6-12(2,7-8-14-3)9-11(10)13/h4-6H,1,7-9H2,2-3H3/t12-/m0/s1.
What are the key properties of (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene?
(5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene has a molecular weight of 196.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-ethenyl-1-fluoro-5-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 129180554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).