2-methoxycyclohexa-1,3-diene-1-carboxylic acid

C8H10O3 — CID 12829801

IUPAC2-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)CCC=C1
InChIInChI=1S/C8H10O3/c1-11-7-5-3-2-4-6(7)8(9)10/h3,5H,2,4H2,1H3,(H,9,10)
InChIKeyQKCLYCIASNSTOP-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.32
Rot. Bonds2

About 2-methoxycyclohexa-1,3-diene-1-carboxylic acid

2-methoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 12829801) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-methoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-methoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID12829801
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)CCC=C1
InChIInChI=1S/C8H10O3/c1-11-7-5-3-2-4-6(7)8(9)10/h3,5H,2,4H2,1H3,(H,9,10)
InChIKeyQKCLYCIASNSTOP-UHFFFAOYSA-N
XLogP1.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2-methoxycyclohexa-1,3-diene-1-carboxylic acid (CID 12829801) is 2-methoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2-methoxycyclohexa-1,3-diene-1-carboxylic acid is COC1=C(C(=O)O)CCC=C1.
What is the InChIKey of 2-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is QKCLYCIASNSTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-7-5-3-2-4-6(7)8(9)10/h3,5H,2,4H2,1H3,(H,9,10).
What are the key properties of 2-methoxycyclohexa-1,3-diene-1-carboxylic acid?
2-methoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 154.16 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 12829801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).