(3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene

C13H23FO — CID 168881627

IUPAC(3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene
SMILESCCC[C@@H](F)[C@]1(COC)C=C(C)CCC1
InChIInChI=1S/C13H23FO/c1-4-6-12(14)13(10-15-3)8-5-7-11(2)9-13/h9,12H,4-8,10H2,1-3H3/t12-,13+/m1/s1
InChIKeyBSOHOSLSHDEHGH-OLZOCXBDSA-N
MW214.32 g/mol
LogP3.89
Rot. Bonds5

About (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene

(3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene (PubChem CID 168881627) has the molecular formula C13H23FO and a molecular weight of 214.32 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene
PubChem CID168881627
Molecular FormulaC13H23FO
Molecular Weight214.32 g/mol
Exact Mass214.17
IUPAC Name(3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene
SMILESCCC[C@@H](F)[C@]1(COC)C=C(C)CCC1
InChIInChI=1S/C13H23FO/c1-4-6-12(14)13(10-15-3)8-5-7-11(2)9-13/h9,12H,4-8,10H2,1-3H3/t12-,13+/m1/s1
InChIKeyBSOHOSLSHDEHGH-OLZOCXBDSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene?
The IUPAC name of (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene (CID 168881627) is (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene.
What is the SMILES notation for (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene?
The canonical SMILES for (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene is CCC[C@@H](F)[C@]1(COC)C=C(C)CCC1.
What is the InChIKey of (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene?
The InChIKey is BSOHOSLSHDEHGH-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H23FO/c1-4-6-12(14)13(10-15-3)8-5-7-11(2)9-13/h9,12H,4-8,10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene?
(3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene has a molecular weight of 214.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene is sourced from PubChem (CID 168881627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).