2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane

C25H42O3 — CID 145231065

IUPAC2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
SMILESCCC.CCCCCCC(C)(C)c1cc(O)c(C2C=C(C)C(O)CC2)c(O)c1
InChIInChI=1S/C22H34O3.C3H8/c1-5-6-7-8-11-22(3,4)17-13-19(24)21(20(25)14-17)16-9-10-18(23)15(2)12-16;1-3-2/h12-14,16,18,23-25H,5-11H2,1-4H3;3H2,1-2H3
InChIKeyMBUQZGKLDZWEOK-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.95
Rot. Bonds7

About 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane

2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane (PubChem CID 145231065) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane.

Molecular Properties

Compound Name2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
PubChem CID145231065
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
SMILESCCC.CCCCCCC(C)(C)c1cc(O)c(C2C=C(C)C(O)CC2)c(O)c1
InChIInChI=1S/C22H34O3.C3H8/c1-5-6-7-8-11-22(3,4)17-13-19(24)21(20(25)14-17)16-9-10-18(23)15(2)12-16;1-3-2/h12-14,16,18,23-25H,5-11H2,1-4H3;3H2,1-2H3
InChIKeyMBUQZGKLDZWEOK-UHFFFAOYSA-N
XLogP6.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 170610367
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871
3-ethoxy-2-[3-(fluoromethyl)cyclohex-2-en-1-yl]-5-(2-methyloctan-2-yl)phenol
CID 146508229
2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
CID 155118805
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
7,7-dimethyl-3-(2-methyloctan-2-yl)-6,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
CID 57434781
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
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
[(3R,6S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-5,5,6-trimethylcyclohexen-1-yl]methyl 2,2-dimethylpropanoate
CID 163217268
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
N-cyclohexyl-2,6-dihydroxy-4-(2-methyloctan-2-yl)benzamide
CID 164538930

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane?
The IUPAC name of 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane (CID 145231065) is 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane.
What is the SMILES notation for 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane?
The canonical SMILES for 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane is CCC.CCCCCCC(C)(C)c1cc(O)c(C2C=C(C)C(O)CC2)c(O)c1.
What is the InChIKey of 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane?
The InChIKey is MBUQZGKLDZWEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3.C3H8/c1-5-6-7-8-11-22(3,4)17-13-19(24)21(20(25)14-17)16-9-10-18(23)15(2)12-16;1-3-2/h12-14,16,18,23-25H,5-11H2,1-4H3;3H2,1-2H3.
What are the key properties of 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane?
2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane has a molecular weight of 390.61 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane is sourced from PubChem (CID 145231065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).