methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C23H34O3 — CID 121367311

IUPACmethyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)ccc(C)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C23H34O3/c1-15-9-10-16(2)19(20(21(24)25-8)26-22(3,4)5)18(15)17-11-13-23(6,7)14-12-17/h9-11,20H,12-14H2,1-8H3
InChIKeyLBHDNRMGUOFYGD-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.93
Rot. Bonds4

About methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 121367311) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID121367311
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namemethyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)ccc(C)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C23H34O3/c1-15-9-10-16(2)19(20(21(24)25-8)26-22(3,4)5)18(15)17-11-13-23(6,7)14-12-17/h9-11,20H,12-14H2,1-8H3
InChIKeyLBHDNRMGUOFYGD-UHFFFAOYSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 121367311) is methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)ccc(C)c1C1=CCC(C)(C)CC1.
What is the InChIKey of methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LBHDNRMGUOFYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-15-9-10-16(2)19(20(21(24)25-8)26-22(3,4)5)18(15)17-11-13-23(6,7)14-12-17/h9-11,20H,12-14H2,1-8H3.
What are the key properties of methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 358.52 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 121367311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).