7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid

C9H8O5 — CID 174645796

IUPAC7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid
SMILESCC1=C2C=C(C(=O)O)CC1(C(=O)O)O2
InChIInChI=1S/C9H8O5/c1-4-6-2-5(7(10)11)3-9(4,14-6)8(12)13/h2H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyZJAMRHVPBOLEOR-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.53
Rot. Bonds2

About 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid

7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid (PubChem CID 174645796) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid
PubChem CID174645796
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid
SMILESCC1=C2C=C(C(=O)O)CC1(C(=O)O)O2
InChIInChI=1S/C9H8O5/c1-4-6-2-5(7(10)11)3-9(4,14-6)8(12)13/h2H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyZJAMRHVPBOLEOR-UHFFFAOYSA-N
XLogP0.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Bis-carboxyphenoxypropane
CID 68570691
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18520866
1-Hydroxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 19606673
1-Methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 66811395
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride
CID 69465936
Dimethyl 3-methoxyisophthalic acid
CID 86736056
(5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 134291884
1,5-Diacetyloxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 140049038
1-(2-Ethylhexoxy)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 140117723
3-Ethyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1,2,4-tricarboxylic acid
CID 140337689
3-Ethyl-4-prop-2-enoyloxycyclohexa-1,5-diene-1,2,4-tricarboxylic acid
CID 140368963
4-(2-Methylprop-2-enoyloxy)cyclohexa-1,5-diene-1,2,4-tricarboxylic acid
CID 145784538

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid?
The IUPAC name of 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid (CID 174645796) is 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid?
The canonical SMILES for 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid is CC1=C2C=C(C(=O)O)CC1(C(=O)O)O2.
What is the InChIKey of 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid?
The InChIKey is ZJAMRHVPBOLEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-4-6-2-5(7(10)11)3-9(4,14-6)8(12)13/h2H,3H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid?
7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174645796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).