1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene

C11H17FO — CID 142207001

IUPAC1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene
SMILESCCCCOC1=C(F)C=C(C)CC1
InChIInChI=1S/C11H17FO/c1-3-4-7-13-11-6-5-9(2)8-10(11)12/h8H,3-7H2,1-2H3
InChIKeyZTFLKDHTJGYZSL-UHFFFAOYSA-N
MW184.25 g/mol
LogP3.72
Rot. Bonds4

About 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene

1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene (PubChem CID 142207001) has the molecular formula C11H17FO and a molecular weight of 184.25 g/mol. Its IUPAC name is 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene
PubChem CID142207001
Molecular FormulaC11H17FO
Molecular Weight184.25 g/mol
Exact Mass184.13
IUPAC Name1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene
SMILESCCCCOC1=C(F)C=C(C)CC1
InChIInChI=1S/C11H17FO/c1-3-4-7-13-11-6-5-9(2)8-10(11)12/h8H,3-7H2,1-2H3
InChIKeyZTFLKDHTJGYZSL-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-ethoxyocta-1,3-diene
CID 101004520
1,3-Cyclohexadiene, 1-methoxy-4-methyl-
CID 10986221
6-Butyl-3,4-dihydro-2H-pyran
CID 12329637
4-Methoxy-1,2-dimethylcyclohexa-1,3-diene
CID 13087975
1-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137248
6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 71070305
5-[(E)-2-fluoroethenyl]-6-(1-fluoropropyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070306
5-[(E)-2-fluorobut-1-enyl]-6-(fluoromethyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070308
(8S)-6,8-difluoro-3,7-dimethyl-3,4,7,8-tetrahydro-2H-chromene
CID 71070317
5-[(E)-2-fluorobut-1-enyl]-6-(1-fluoroethyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070349
(7R)-7-fluoro-6-methyl-3,4,7,8-tetrahydro-2H-chromene
CID 89011976
(7R)-6-ethyl-7-fluoro-3,4,7,8-tetrahydro-2H-chromene
CID 89189819

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene (CID 142207001) is 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene is CCCCOC1=C(F)C=C(C)CC1.
What is the InChIKey of 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene?
The InChIKey is ZTFLKDHTJGYZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO/c1-3-4-7-13-11-6-5-9(2)8-10(11)12/h8H,3-7H2,1-2H3.
What are the key properties of 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene?
1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene has a molecular weight of 184.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-fluoro-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 142207001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).