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

C24H38O5 — CID 174250135

IUPAC2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
SMILESCCCCCCCCCCCCCCC=O.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C15H30O.C9H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h15H,2-14H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyZOPMZXMHQIJCDP-UHFFFAOYSA-N
MW406.56 g/mol
LogP6.67
Rot. Bonds15

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

2-methylbenzene-1,3-dicarboxylic acid;pentadecanal (PubChem CID 174250135) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;pentadecanal.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
PubChem CID174250135
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
SMILESCCCCCCCCCCCCCCC=O.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C15H30O.C9H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h15H,2-14H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyZOPMZXMHQIJCDP-UHFFFAOYSA-N
XLogP6.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
decane;phthalic acid
CID 158763790
carbonic acid;dodecanal
CID 87947916
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol
CID 158390128
decanal;1-phenylethanone
CID 161488656
3-hexoxy-2-methylbenzoic acid
CID 82826739
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid
CID 174713787

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;pentadecanal?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;pentadecanal (CID 174250135) is 2-methylbenzene-1,3-dicarboxylic acid;pentadecanal.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;pentadecanal?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;pentadecanal is CCCCCCCCCCCCCCC=O.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;pentadecanal?
The InChIKey is ZOPMZXMHQIJCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O.C9H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h15H,2-14H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;pentadecanal?
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal has a molecular weight of 406.56 g/mol, XLogP of 6.67, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;pentadecanal is sourced from PubChem (CID 174250135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).