1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate

C29H28O6 — CID 174344289

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.COC(=O)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C20H18O2.C9H10O4/c1-22-20(21)19-8-4-7-15-17-10-9-13-5-2-3-6-14(13)16(17)11-12-18(15)19;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-3,5-6,9-12,19H,4,7-8H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyDUQUXXDQSRJUMH-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.63
Rot. Bonds3

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate (PubChem CID 174344289) has the molecular formula C29H28O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
PubChem CID174344289
Molecular FormulaC29H28O6
Molecular Weight472.54 g/mol
Exact Mass472.19
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.COC(=O)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C20H18O2.C9H10O4/c1-22-20(21)19-8-4-7-15-17-10-9-13-5-2-3-6-14(13)16(17)11-12-18(15)19;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-3,5-6,9-12,19H,4,7-8H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyDUQUXXDQSRJUMH-UHFFFAOYSA-N
XLogP5.63
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate (CID 174344289) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate is CC1(C(=O)O)C=CC=C(C(=O)O)C1.COC(=O)C1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate?
The InChIKey is DUQUXXDQSRJUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2.C9H10O4/c1-22-20(21)19-8-4-7-15-17-10-9-13-5-2-3-6-14(13)16(17)11-12-18(15)19;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-3,5-6,9-12,19H,4,7-8H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 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;methyl 1,2,3,4-tetrahydrochrysene-1-carboxylate is sourced from PubChem (CID 174344289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).