3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid

C21H22O8 — CID 175740531

IUPAC3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(C(=O)O)c1CC.COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H14O4.C9H8O4/c1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;1-13-9(12)7-5-3-2-4-6(7)8(10)11/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);2-5H,1H3,(H,10,11)
InChIKeyWVCJHARVLFYXTD-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.38
Rot. Bonds6

About 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid

3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid (PubChem CID 175740531) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
PubChem CID175740531
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(C(=O)O)c1CC.COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H14O4.C9H8O4/c1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;1-13-9(12)7-5-3-2-4-6(7)8(10)11/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);2-5H,1H3,(H,10,11)
InChIKeyWVCJHARVLFYXTD-UHFFFAOYSA-N
XLogP3.38
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-diethylphthalic acid;tris(nitric acid)
CID 173079536
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
(2-benzoyl-3,4-diethylphenyl)-phenylmethanone
CID 175879744
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
3,4-bis(prop-2-enyl)phthalic acid;phthalic acid
CID 175060882
4-ethyl-3-pentadecylphthalic acid
CID 69473605
6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
CID 172843496
3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate
CID 87733467

Frequently Asked Questions

What is the IUPAC name of 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid?
The IUPAC name of 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid (CID 175740531) is 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid?
The canonical SMILES for 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid is CCc1ccc(C(=O)O)c(C(=O)O)c1CC.COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid?
The InChIKey is WVCJHARVLFYXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C9H8O4/c1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;1-13-9(12)7-5-3-2-4-6(7)8(10)11/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);2-5H,1H3,(H,10,11).
What are the key properties of 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid?
3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid has a molecular weight of 402.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 175740531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).