2-methylbenzene-1,3-dicarboxylic acid;tridecane

C22H36O4 — CID 161399193

IUPAC2-methylbenzene-1,3-dicarboxylic acid;tridecane
SMILESCCCCCCCCCCCCC.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H28.C9H8O4/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-13H2,1-2H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyVTZYGZGJHQXLKK-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.71
Rot. Bonds12

About 2-methylbenzene-1,3-dicarboxylic acid;tridecane

2-methylbenzene-1,3-dicarboxylic acid;tridecane (PubChem CID 161399193) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;tridecane.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;tridecane
PubChem CID161399193
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;tridecane
SMILESCCCCCCCCCCCCC.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H28.C9H8O4/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-13H2,1-2H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyVTZYGZGJHQXLKK-UHFFFAOYSA-N
XLogP6.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
decane;phthalic acid
CID 158763790
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
3-hexoxy-2-methylbenzoic acid
CID 82826739
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-methyl-3-(pentylamino)benzoic acid
CID 43737202
1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine
CID 174695142
docosane;2-hydroxybenzoic acid
CID 161423500
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;tridecane?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;tridecane (CID 161399193) is 2-methylbenzene-1,3-dicarboxylic acid;tridecane.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;tridecane?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;tridecane is CCCCCCCCCCCCC.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;tridecane?
The InChIKey is VTZYGZGJHQXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28.C9H8O4/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-13H2,1-2H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;tridecane?
2-methylbenzene-1,3-dicarboxylic acid;tridecane has a molecular weight of 364.53 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;tridecane is sourced from PubChem (CID 161399193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).