1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid

C12H14O8 — CID 174260339

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C(O)CC(=O)O
InChIInChI=1S/C9H10O4.C3H4O4/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;4-2(5)1-3(6)7/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1H2,(H,4,5)(H,6,7)
InChIKeyKVHOGXLFEJWKTK-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.59
Rot. Bonds4

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid (PubChem CID 174260339) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
PubChem CID174260339
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C(O)CC(=O)O
InChIInChI=1S/C9H10O4.C3H4O4/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;4-2(5)1-3(6)7/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1H2,(H,4,5)(H,6,7)
InChIKeyKVHOGXLFEJWKTK-UHFFFAOYSA-N
XLogP0.59
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174533441
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
carbamodithioic acid;formic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175313602
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid (CID 174260339) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C(O)CC(=O)O.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid?
The InChIKey is KVHOGXLFEJWKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C3H4O4/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;4-2(5)1-3(6)7/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1H2,(H,4,5)(H,6,7).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid has a molecular weight of 286.24 g/mol, XLogP of 0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid is sourced from PubChem (CID 174260339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).