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

C15H15O5P — CID 174494063

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=Pc1ccccc1
InChIInChI=1S/C9H10O4.C6H5OP/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;7-8-6-4-2-1-3-5-6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1-5H
InChIKeyHTMNKIAJSPOTRF-UHFFFAOYSA-N
MW306.25 g/mol
LogP2.65
Rot. Bonds3

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

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene (PubChem CID 174494063) has the molecular formula C15H15O5P and a molecular weight of 306.25 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
PubChem CID174494063
Molecular FormulaC15H15O5P
Molecular Weight306.25 g/mol
Exact Mass306.07
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=Pc1ccccc1
InChIInChI=1S/C9H10O4.C6H5OP/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;7-8-6-4-2-1-3-5-6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1-5H
InChIKeyHTMNKIAJSPOTRF-UHFFFAOYSA-N
XLogP2.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
CID 174747491
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine
CID 174555877
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
CID 174425227
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
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;octan-1-ol
CID 161038565

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene (CID 174494063) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene is CC1(C(=O)O)C=CC=C(C(=O)O)C1.O=Pc1ccccc1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene?
The InChIKey is HTMNKIAJSPOTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C6H5OP/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;7-8-6-4-2-1-3-5-6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1-5H.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene has a molecular weight of 306.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene is sourced from PubChem (CID 174494063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).