5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol

C19H30O2 — CID 168900277

IUPAC5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
SMILESCCCCc1cc(O)c([C@@H]2CC(C)C[C@H]2C(C)C)c(O)c1
InChIInChI=1S/C19H30O2/c1-5-6-7-14-10-17(20)19(18(21)11-14)16-9-13(4)8-15(16)12(2)3/h10-13,15-16,20-21H,5-9H2,1-4H3/t13?,15-,16+/m0/s1
InChIKeyPGVUYMUVOCXVQA-PXWJKWRZSA-N
MW290.45 g/mol
LogP5.23
Rot. Bonds5

About 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol

5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol (PubChem CID 168900277) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
PubChem CID168900277
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
SMILESCCCCc1cc(O)c([C@@H]2CC(C)C[C@H]2C(C)C)c(O)c1
InChIInChI=1S/C19H30O2/c1-5-6-7-14-10-17(20)19(18(21)11-14)16-9-13(4)8-15(16)12(2)3/h10-13,15-16,20-21H,5-9H2,1-4H3/t13?,15-,16+/m0/s1
InChIKeyPGVUYMUVOCXVQA-PXWJKWRZSA-N
XLogP5.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 171490597
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
(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
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
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
(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-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153280630
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 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol?
The IUPAC name of 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol (CID 168900277) is 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol.
What is the SMILES notation for 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol?
The canonical SMILES for 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol is CCCCc1cc(O)c([C@@H]2CC(C)C[C@H]2C(C)C)c(O)c1.
What is the InChIKey of 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol?
The InChIKey is PGVUYMUVOCXVQA-PXWJKWRZSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-6-7-14-10-17(20)19(18(21)11-14)16-9-13(4)8-15(16)12(2)3/h10-13,15-16,20-21H,5-9H2,1-4H3/t13?,15-,16+/m0/s1.
What are the key properties of 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol?
5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol has a molecular weight of 290.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol is sourced from PubChem (CID 168900277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).