2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid

C12H16O5 — CID 161217397

IUPAC2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCOC1(C(=O)O)C=CC=C(C(=O)O)C1C
InChIInChI=1S/C12H16O5/c1-3-7-17-12(11(15)16)6-4-5-9(8(12)2)10(13)14/h4-6,8H,3,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUXAXFWLCLWMFQY-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.45
Rot. Bonds5

About 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid

2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 161217397) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID161217397
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCOC1(C(=O)O)C=CC=C(C(=O)O)C1C
InChIInChI=1S/C12H16O5/c1-3-7-17-12(11(15)16)6-4-5-9(8(12)2)10(13)14/h4-6,8H,3,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUXAXFWLCLWMFQY-UHFFFAOYSA-N
XLogP1.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 161217397) is 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCOC1(C(=O)O)C=CC=C(C(=O)O)C1C.
What is the InChIKey of 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is UXAXFWLCLWMFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-7-17-12(11(15)16)6-4-5-9(8(12)2)10(13)14/h4-6,8H,3,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 161217397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).