2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid

C22H22O9 — CID 174567210

IUPAC2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O)cc1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H14O5.C9H8O4/c1-2-12(14)18-9-3-8-17-11-6-4-10(5-7-11)13(15)16;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2,4-7H,1,3,8-9H2,(H,15,16);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyMUINIQRBKAEHKV-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.27
Rot. Bonds9

About 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid

2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid (PubChem CID 174567210) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid
PubChem CID174567210
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O)cc1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H14O5.C9H8O4/c1-2-12(14)18-9-3-8-17-11-6-4-10(5-7-11)13(15)16;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2,4-7H,1,3,8-9H2,(H,15,16);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyMUINIQRBKAEHKV-UHFFFAOYSA-N
XLogP3.27
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-(3-but-2-enoyloxypropoxy)benzoic acid
CID 57190413
4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid
CID 70363903
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid (CID 174567210) is 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid is C=CC(=O)OCCCOc1ccc(C(=O)O)cc1.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid?
The InChIKey is MUINIQRBKAEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5.C9H8O4/c1-2-12(14)18-9-3-8-17-11-6-4-10(5-7-11)13(15)16;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2,4-7H,1,3,8-9H2,(H,15,16);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid?
2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid has a molecular weight of 430.41 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid is sourced from PubChem (CID 174567210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).