methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate

C9H12O3 — CID 13082853

IUPACmethyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)C=CC1
InChIInChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3,5-6,8H,4H2,1-2H3
InChIKeyLJXIKCDIZHIMBM-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.06
Rot. Bonds2

About methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate

methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate (PubChem CID 13082853) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
PubChem CID13082853
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)C=CC1
InChIInChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3,5-6,8H,4H2,1-2H3
InChIKeyLJXIKCDIZHIMBM-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate (CID 13082853) is methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=CC(OC)C=CC1.
What is the InChIKey of methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate?
The InChIKey is LJXIKCDIZHIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3,5-6,8H,4H2,1-2H3.
What are the key properties of methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate?
methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 13082853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).