4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene

C27H24O4 — CID 174251093

IUPAC4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene
SMILESC1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H16.C9H8O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-3,5-7,10,12H,4,8-9,11H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGKOKRCBZOSIQGV-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.80
Rot. Bonds2

About 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene

4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene (PubChem CID 174251093) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene
PubChem CID174251093
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene
SMILESC1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H16.C9H8O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-3,5-7,10,12H,4,8-9,11H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGKOKRCBZOSIQGV-UHFFFAOYSA-N
XLogP5.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

phthalic acid;3,4,5,6-tetrahydrochrysene
CID 174338796
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
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CID 174429054
7-fluoro-3,4,5,6-tetrahydrochrysene
CID 174264510
tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-6-carboxylic acid
CID 13281341
7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid
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7H-purine;3,4,5,6-tetrahydrochrysene
CID 175316271
9H-fluorene-1-carboxylic acid;9H-fluorene-2,7-dicarboxylic acid
CID 158991215

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene (CID 174251093) is 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene is C1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene?
The InChIKey is GKOKRCBZOSIQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C9H8O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-3,5-7,10,12H,4,8-9,11H2;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene?
4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene has a molecular weight of 412.49 g/mol, XLogP of 5.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene is sourced from PubChem (CID 174251093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).