3-propylphthalic acid;4-propylphthalic acid

C22H24O8 — CID 159854909

IUPAC3-propylphthalic acid;4-propylphthalic acid
SMILESCCCc1ccc(C(=O)O)c(C(=O)O)c1.CCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/2C11H12O4/c1-2-4-7-5-3-6-8(10(12)13)9(7)11(14)15;1-2-3-7-4-5-8(10(12)13)9(6-7)11(14)15/h3,5-6H,2,4H2,1H3,(H,12,13)(H,14,15);4-6H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyNQKBTZHBSVAZCB-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.07
Rot. Bonds8

About 3-propylphthalic acid;4-propylphthalic acid

3-propylphthalic acid;4-propylphthalic acid (PubChem CID 159854909) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-propylphthalic acid;4-propylphthalic acid.

Molecular Properties

Compound Name3-propylphthalic acid;4-propylphthalic acid
PubChem CID159854909
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name3-propylphthalic acid;4-propylphthalic acid
SMILESCCCc1ccc(C(=O)O)c(C(=O)O)c1.CCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/2C11H12O4/c1-2-4-7-5-3-6-8(10(12)13)9(7)11(14)15;1-2-3-7-4-5-8(10(12)13)9(6-7)11(14)15/h3,5-6H,2,4H2,1H3,(H,12,13)(H,14,15);4-6H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyNQKBTZHBSVAZCB-UHFFFAOYSA-N
XLogP4.07
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid
CID 158991172
2,5-dipropylbenzoic acid
CID 139904729
3-butylphthalic acid;hydrate
CID 174841186
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
2,6-dipropylnaphthalene-1,8-dicarboxylic acid
CID 69224106
sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
CID 160669639
4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid
CID 87859075
2-[2-(3-methylphenyl)ethyl]-4-propylbenzoic acid
CID 70281448
3-(3-hydroxybutyl)phthalic acid
CID 172943535
3-butyl-2-carbamoylbenzoic acid
CID 20544630
CID 86730690
CID 86730690

Frequently Asked Questions

What is the IUPAC name of 3-propylphthalic acid;4-propylphthalic acid?
The IUPAC name of 3-propylphthalic acid;4-propylphthalic acid (CID 159854909) is 3-propylphthalic acid;4-propylphthalic acid.
What is the SMILES notation for 3-propylphthalic acid;4-propylphthalic acid?
The canonical SMILES for 3-propylphthalic acid;4-propylphthalic acid is CCCc1ccc(C(=O)O)c(C(=O)O)c1.CCCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-propylphthalic acid;4-propylphthalic acid?
The InChIKey is NQKBTZHBSVAZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12O4/c1-2-4-7-5-3-6-8(10(12)13)9(7)11(14)15;1-2-3-7-4-5-8(10(12)13)9(6-7)11(14)15/h3,5-6H,2,4H2,1H3,(H,12,13)(H,14,15);4-6H,2-3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-propylphthalic acid;4-propylphthalic acid?
3-propylphthalic acid;4-propylphthalic acid has a molecular weight of 416.43 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylphthalic acid;4-propylphthalic acid is sourced from PubChem (CID 159854909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).