5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol

C21H30O2 — CID 628748

IUPAC5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)C3CC2C3(C)C)c(O)c1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-14-10-18(22)20(19(23)11-14)15-9-13(2)16-12-17(15)21(16,3)4/h9-11,15-17,22-23H,5-8,12H2,1-4H3
InChIKeyJGNNUZONINQJQQ-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.54
Rot. Bonds5

About 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol

5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol (PubChem CID 628748) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol
PubChem CID628748
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)C3CC2C3(C)C)c(O)c1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-14-10-18(22)20(19(23)11-14)15-9-13(2)16-12-17(15)21(16,3)4/h9-11,15-17,22-23H,5-8,12H2,1-4H3
InChIKeyJGNNUZONINQJQQ-UHFFFAOYSA-N
XLogP5.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.54
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

(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 164591595
(6aS,8R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 163037832
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,6-diol
CID 169258963
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
(6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 162657405
5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol
CID 10215681
2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 11246164
(1S,9S,13R)-9,14,14-trimethyl-5-pentyl-8-oxatetracyclo[9.2.1.02,7.09,13]tetradeca-2,4,6-trien-3-ol
CID 170610379
CID 174042717
CID 174042717
2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 138509278
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol?
The IUPAC name of 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol (CID 628748) is 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol.
What is the SMILES notation for 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol?
The canonical SMILES for 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol is CCCCCc1cc(O)c(C2C=C(C)C3CC2C3(C)C)c(O)c1.
What is the InChIKey of 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol?
The InChIKey is JGNNUZONINQJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-14-10-18(22)20(19(23)11-14)15-9-13(2)16-12-17(15)21(16,3)4/h9-11,15-17,22-23H,5-8,12H2,1-4H3.
What are the key properties of 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol?
5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol has a molecular weight of 314.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol is sourced from PubChem (CID 628748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).