2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol

C21H33FO2 — CID 171490597

IUPAC2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2CC(C)C(F)CC2C(C)C)c(O)c1
InChIInChI=1S/C21H33FO2/c1-5-6-7-8-15-10-19(23)21(20(24)11-15)17-9-14(4)18(22)12-16(17)13(2)3/h10-11,13-14,16-18,23-24H,5-9,12H2,1-4H3
InChIKeyOPBHLYGIQUJVKD-UHFFFAOYSA-N
MW336.49 g/mol
LogP5.95
Rot. Bonds6

About 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol

2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol (PubChem CID 171490597) has the molecular formula C21H33FO2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
PubChem CID171490597
Molecular FormulaC21H33FO2
Molecular Weight336.49 g/mol
Exact Mass336.25
IUPAC Name2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2CC(C)C(F)CC2C(C)C)c(O)c1
InChIInChI=1S/C21H33FO2/c1-5-6-7-8-15-10-19(23)21(20(24)11-15)17-9-14(4)18(22)12-16(17)13(2)3/h10-11,13-14,16-18,23-24H,5-9,12H2,1-4H3
InChIKeyOPBHLYGIQUJVKD-UHFFFAOYSA-N
XLogP5.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.49
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
CID 168900277
2-(5-methyl-2-propan-2-ylcyclohexyl)-5-(3,3,3-trifluoropropyl)benzene-1,3-diol
CID 171490572
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932
4-[2,4-dihydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-6-pentylphenyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 172869952
2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153280630
4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 170456936
1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene
CID 170456930
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol
CID 172869068
(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 172875718
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870027
2-O-[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870025
2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;molecular hydrogen
CID 158177176

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol (CID 171490597) is 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(C2CC(C)C(F)CC2C(C)C)c(O)c1.
What is the InChIKey of 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol?
The InChIKey is OPBHLYGIQUJVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO2/c1-5-6-7-8-15-10-19(23)21(20(24)11-15)17-9-14(4)18(22)12-16(17)13(2)3/h10-11,13-14,16-18,23-24H,5-9,12H2,1-4H3.
What are the key properties of 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol?
2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol has a molecular weight of 336.49 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 171490597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).