oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)

C26H32Cl6O10 — CID 159196991

IUPACoxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)
SMILESCCCCCOC1(Cl)C=C(Cl)C(Cl)=CC1C(=O)O.CCCCCOC1(Cl)C=C(Cl)C(Cl)=CC1C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C12H15Cl3O3.C2H2O4/c2*1-2-3-4-5-18-12(15)7-10(14)9(13)6-8(12)11(16)17;3-1(4)2(5)6/h2*6-8H,2-5H2,1H3,(H,16,17);(H,3,4)(H,5,6)
InChIKeyMQSGDXYLJHUFML-UHFFFAOYSA-N
MW717.25 g/mol
LogP7.33
Rot. Bonds12

About oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)

oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid) (PubChem CID 159196991) has the molecular formula C26H32Cl6O10 and a molecular weight of 717.25 g/mol. Its IUPAC name is oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid).

Molecular Properties

Compound Nameoxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)
PubChem CID159196991
Molecular FormulaC26H32Cl6O10
Molecular Weight717.25 g/mol
Exact Mass714.01
IUPAC Nameoxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)
SMILESCCCCCOC1(Cl)C=C(Cl)C(Cl)=CC1C(=O)O.CCCCCOC1(Cl)C=C(Cl)C(Cl)=CC1C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C12H15Cl3O3.C2H2O4/c2*1-2-3-4-5-18-12(15)7-10(14)9(13)6-8(12)11(16)17;3-1(4)2(5)6/h2*6-8H,2-5H2,1H3,(H,16,17);(H,3,4)(H,5,6)
InChIKeyMQSGDXYLJHUFML-UHFFFAOYSA-N
XLogP7.33
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.25
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;pentylmercury
CID 88743685
icosane;oxalic acid
CID 175691290
2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid
CID 71093592
bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid
CID 171700708
oxalic acid;pentane
CID 158926498
2-hydroxy-2-pentoxyindene-1,3-dione
CID 71345396
4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate
CID 23166443
nonadecyl carbonochloridate
CID 20513602
henicosyl carbonochloridate
CID 14150828
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 171905909
1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone
CID 139973216

Frequently Asked Questions

What is the IUPAC name of oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)?
The IUPAC name of oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid) (CID 159196991) is oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid).
What is the SMILES notation for oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)?
The canonical SMILES for oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid) is CCCCCOC1(Cl)C=C(Cl)C(Cl)=CC1C(=O)O.CCCCCOC1(Cl)C=C(Cl)C(Cl)=CC1C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)?
The InChIKey is MQSGDXYLJHUFML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15Cl3O3.C2H2O4/c2*1-2-3-4-5-18-12(15)7-10(14)9(13)6-8(12)11(16)17;3-1(4)2(5)6/h2*6-8H,2-5H2,1H3,(H,16,17);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)?
oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid) has a molecular weight of 717.25 g/mol, XLogP of 7.33, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid) is sourced from PubChem (CID 159196991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).