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

C11H14O5 — CID 68570691

IUPAC1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCOC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C11H14O5/c1-2-6-16-11(10(14)15)5-3-4-8(7-11)9(12)13/h3-5H,2,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyOBCDVTIQASDOBK-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.21
Rot. Bonds5

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

1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 68570691) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID68570691
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCOC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C11H14O5/c1-2-6-16-11(10(14)15)5-3-4-8(7-11)9(12)13/h3-5H,2,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyOBCDVTIQASDOBK-UHFFFAOYSA-N
XLogP1.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Paralactonic acid B
CID 146683306
Dimethyl 3-hydroxyisophthalate
CID 129652430
3,5-o-Dimethylgallic acid
CID 129850837
(5S,6S)-5-(1-carboxyethoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 4369272
methyl 3,4-O-dimethylgallate
CID 133084019
1-Methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 151618687
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18520866
3-Methoxyisophthalic acid dimethyl ester
CID 20531473
1-Hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22182299
4-(2-Methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 66590235
1-Hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid
CID 66693999
1-Methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 66811395

Frequently Asked Questions

What is the IUPAC name of 1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 68570691) is 1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCOC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is OBCDVTIQASDOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-6-16-11(10(14)15)5-3-4-8(7-11)9(12)13/h3-5H,2,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 68570691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).