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

C27H38O4 — CID 174759493

IUPACdodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCc1ccccc1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C18H30.C9H8O4/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h11,13-14,16-17H,2-10,12,15H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyFSLRBILVHQNNME-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.54
Rot. Bonds13

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

dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174759493) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namedodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174759493
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Namedodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCc1ccccc1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C18H30.C9H8O4/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h11,13-14,16-17H,2-10,12,15H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyFSLRBILVHQNNME-UHFFFAOYSA-N
XLogP7.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.54
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;tridecane
CID 161399193
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
decane;phthalic acid
CID 158763790
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
2-(4-octylphenyl)benzoic acid
CID 23035037

Frequently Asked Questions

What is the IUPAC name of dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid (CID 174759493) is dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid is CCCCCCCCCCCCc1ccccc1.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is FSLRBILVHQNNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C9H8O4/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h11,13-14,16-17H,2-10,12,15H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid?
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 426.60 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174759493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).