(2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol

C22H34O4 — CID 102297278

IUPAC(2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
SMILESCOc1cc(C(O)C2=C(C)CCCC2(C)C)c(OC)c(C(C)C)c1OC
InChIInChI=1S/C22H34O4/c1-13(2)17-20(25-7)15(12-16(24-6)21(17)26-8)19(23)18-14(3)10-9-11-22(18,4)5/h12-13,19,23H,9-11H2,1-8H3
InChIKeyIPQBLTXUAYRUMM-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.40
Rot. Bonds6

About (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol

(2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol (PubChem CID 102297278) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol.

Molecular Properties

Compound Name(2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
PubChem CID102297278
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
SMILESCOc1cc(C(O)C2=C(C)CCCC2(C)C)c(OC)c(C(C)C)c1OC
InChIInChI=1S/C22H34O4/c1-13(2)17-20(25-7)15(12-16(24-6)21(17)26-8)19(23)18-14(3)10-9-11-22(18,4)5/h12-13,19,23H,9-11H2,1-8H3
InChIKeyIPQBLTXUAYRUMM-UHFFFAOYSA-N
XLogP5.40
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol?
The IUPAC name of (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol (CID 102297278) is (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol.
What is the SMILES notation for (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol?
The canonical SMILES for (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol is COc1cc(C(O)C2=C(C)CCCC2(C)C)c(OC)c(C(C)C)c1OC.
What is the InChIKey of (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol?
The InChIKey is IPQBLTXUAYRUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-13(2)17-20(25-7)15(12-16(24-6)21(17)26-8)19(23)18-14(3)10-9-11-22(18,4)5/h12-13,19,23H,9-11H2,1-8H3.
What are the key properties of (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol?
(2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol has a molecular weight of 362.51 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol is sourced from PubChem (CID 102297278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).