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'}

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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).