2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol

C21H30O2 — CID 153280630

IUPAC2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1C=CC(C)C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-10,12-13,15,17-18,22-23H,2,5-8,11H2,1,3-4H3/t15?,17-,18+/m0/s1
InChIKeyWHCIPUBSRQYMLV-XSRYCBBQSA-N
MW314.47 g/mol
LogP5.70
Rot. Bonds6

About 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol

2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 153280630) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID153280630
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1C=CC(C)C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-10,12-13,15,17-18,22-23H,2,5-8,11H2,1,3-4H3/t15?,17-,18+/m0/s1
InChIKeyWHCIPUBSRQYMLV-XSRYCBBQSA-N
XLogP5.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932
2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153343142
(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10313569
2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 171490597
2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 138509278
5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
CID 168900277
2-[(1R,6R)-3-(fluoromethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 157062321
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol
CID 139494847
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
CID 174042717
CID 174042717
5-hexylbenzene-1,2,3-triol
CID 54026211

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol (CID 153280630) is 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol is C=C(C)[C@@H]1C=CC(C)C[C@H]1c1c(O)cc(CCCCC)cc1O.
What is the InChIKey of 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol?
The InChIKey is WHCIPUBSRQYMLV-XSRYCBBQSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-10,12-13,15,17-18,22-23H,2,5-8,11H2,1,3-4H3/t15?,17-,18+/m0/s1.
What are the key properties of 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol?
2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 314.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 153280630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).