4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol

C20H24O6 — CID 162245848

IUPAC4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol
SMILESCCC(O)C(O)Cc1ccccc1.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C11H16O2.C9H8O4/c1-2-10(12)11(13)8-9-6-4-3-5-7-9;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h3-7,10-13H,2,8H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyZXHYHMNITZKAOP-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.75
Rot. Bonds6

About 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol

4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol (PubChem CID 162245848) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol
PubChem CID162245848
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol
SMILESCCC(O)C(O)Cc1ccccc1.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C11H16O2.C9H8O4/c1-2-10(12)11(13)8-9-6-4-3-5-7-9;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h3-7,10-13H,2,8H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyZXHYHMNITZKAOP-UHFFFAOYSA-N
XLogP2.75
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
3-benzyl-4-methylbenzoic acid
CID 22349488
4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
CID 161450660
1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid
CID 174558531
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol (CID 162245848) is 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol is CCC(O)C(O)Cc1ccccc1.Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol?
The InChIKey is ZXHYHMNITZKAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C9H8O4/c1-2-10(12)11(13)8-9-6-4-3-5-7-9;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h3-7,10-13H,2,8H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol?
4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol has a molecular weight of 360.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol is sourced from PubChem (CID 162245848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).