sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide

C24H29NaO9 — CID 160669639

IUPACsodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
SMILESCCCc1ccc(C(=O)O)c(C(=O)O)c1.CCCc1ccc(C(=O)OC)c(C(=O)OC)c1.[Na+].[OH-]
InChIInChI=1S/C13H16O4.C11H12O4.Na.H2O/c1-4-5-9-6-7-10(12(14)16-2)11(8-9)13(15)17-3;1-2-3-7-4-5-8(10(12)13)9(6-7)11(14)15;;/h6-8H,4-5H2,1-3H3;4-6H,2-3H2,1H3,(H,12,13)(H,14,15);;1H2/q;;+1;/p-1
InChIKeyRMTKGMRVYYSJEB-UHFFFAOYSA-M
MW484.48 g/mol
LogP1.08
Rot. Bonds8

About sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide

sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide (PubChem CID 160669639) has the molecular formula C24H29NaO9 and a molecular weight of 484.48 g/mol. Its IUPAC name is sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide.

Molecular Properties

Compound Namesodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
PubChem CID160669639
Molecular FormulaC24H29NaO9
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Namesodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
SMILESCCCc1ccc(C(=O)O)c(C(=O)O)c1.CCCc1ccc(C(=O)OC)c(C(=O)OC)c1.[Na+].[OH-]
InChIInChI=1S/C13H16O4.C11H12O4.Na.H2O/c1-4-5-9-6-7-10(12(14)16-2)11(8-9)13(15)17-3;1-2-3-7-4-5-8(10(12)13)9(6-7)11(14)15;;/h6-8H,4-5H2,1-3H3;4-6H,2-3H2,1H3,(H,12,13)(H,14,15);;1H2/q;;+1;/p-1
InChIKeyRMTKGMRVYYSJEB-UHFFFAOYSA-M
XLogP1.08
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-dipropylbenzoic acid
CID 139904729
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
3-propylphthalic acid;4-propylphthalic acid
CID 159854909
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid
CID 130417194
methyl 6-propylquinoline-4-carboxylate
CID 102941688
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
2-(propoxycarbonylamino)-5-propylbenzoic acid
CID 19845672

Frequently Asked Questions

What is the IUPAC name of sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide?
The IUPAC name of sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide (CID 160669639) is sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide.
What is the SMILES notation for sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide?
The canonical SMILES for sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide is CCCc1ccc(C(=O)O)c(C(=O)O)c1.CCCc1ccc(C(=O)OC)c(C(=O)OC)c1.[Na+].[OH-].
What is the InChIKey of sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide?
The InChIKey is RMTKGMRVYYSJEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O4.C11H12O4.Na.H2O/c1-4-5-9-6-7-10(12(14)16-2)11(8-9)13(15)17-3;1-2-3-7-4-5-8(10(12)13)9(6-7)11(14)15;;/h6-8H,4-5H2,1-3H3;4-6H,2-3H2,1H3,(H,12,13)(H,14,15);;1H2/q;;+1;/p-1.
What are the key properties of sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide?
sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide has a molecular weight of 484.48 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide is sourced from PubChem (CID 160669639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).