6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran

C21H33FO — CID 54431036

IUPAC6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran
SMILESCC1=CCC(CCC2CCC(C3CCC(C)=C(F)O3)CC2)CC1
InChIInChI=1S/C21H33FO/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22)23-20/h3,17-20H,4-14H2,1-2H3
InChIKeyWHMSDAYZGBJHFT-UHFFFAOYSA-N
MW320.49 g/mol
LogP6.70
Rot. Bonds4

About 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran

6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran (PubChem CID 54431036) has the molecular formula C21H33FO and a molecular weight of 320.49 g/mol. Its IUPAC name is 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran
PubChem CID54431036
Molecular FormulaC21H33FO
Molecular Weight320.49 g/mol
Exact Mass320.25
IUPAC Name6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran
SMILESCC1=CCC(CCC2CCC(C3CCC(C)=C(F)O3)CC2)CC1
InChIInChI=1S/C21H33FO/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22)23-20/h3,17-20H,4-14H2,1-2H3
InChIKeyWHMSDAYZGBJHFT-UHFFFAOYSA-N
XLogP6.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.49
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19695318
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene
CID 19695409
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane
CID 20599715

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran?
The IUPAC name of 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran (CID 54431036) is 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran?
The canonical SMILES for 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran is CC1=CCC(CCC2CCC(C3CCC(C)=C(F)O3)CC2)CC1.
What is the InChIKey of 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran?
The InChIKey is WHMSDAYZGBJHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22)23-20/h3,17-20H,4-14H2,1-2H3.
What are the key properties of 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran?
6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran has a molecular weight of 320.49 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 54431036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).