methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate

C11H16O4 — CID 69409233

IUPACmethyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(O)OC(C)C
InChIInChI=1S/C11H16O4/c1-8(2)15-11(13)7-5-4-6-9(11)10(12)14-3/h4-9,13H,1-3H3
InChIKeyYPVIKKBDTZRHMK-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.02
Rot. Bonds3

About methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate

methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 69409233) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
PubChem CID69409233
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(O)OC(C)C
InChIInChI=1S/C11H16O4/c1-8(2)15-11(13)7-5-4-6-9(11)10(12)14-3/h4-9,13H,1-3H3
InChIKeyYPVIKKBDTZRHMK-UHFFFAOYSA-N
XLogP1.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate (CID 69409233) is methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1(O)OC(C)C.
What is the InChIKey of methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YPVIKKBDTZRHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(2)15-11(13)7-5-4-6-9(11)10(12)14-3/h4-9,13H,1-3H3.
What are the key properties of methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 69409233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).