benzene-1,2-diol;diethyl 2-methylpropanedioate

C14H20O6 — CID 174542693

IUPACbenzene-1,2-diol;diethyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCC.Oc1ccccc1O
InChIInChI=1S/C8H14O4.C6H6O2/c1-4-11-7(9)6(3)8(10)12-5-2;7-5-3-1-2-4-6(5)8/h6H,4-5H2,1-3H3;1-4,7-8H
InChIKeyZCCHIKMDVWVJRR-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.85
Rot. Bonds4

About benzene-1,2-diol;diethyl 2-methylpropanedioate

benzene-1,2-diol;diethyl 2-methylpropanedioate (PubChem CID 174542693) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is benzene-1,2-diol;diethyl 2-methylpropanedioate.

Molecular Properties

Compound Namebenzene-1,2-diol;diethyl 2-methylpropanedioate
PubChem CID174542693
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namebenzene-1,2-diol;diethyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCC.Oc1ccccc1O
InChIInChI=1S/C8H14O4.C6H6O2/c1-4-11-7(9)6(3)8(10)12-5-2;7-5-3-1-2-4-6(5)8/h6H,4-5H2,1-3H3;1-4,7-8H
InChIKeyZCCHIKMDVWVJRR-UHFFFAOYSA-N
XLogP1.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzene-1,2,4-triol;diethyl 2-methylpropanedioate
CID 174557220
diethyl 2-methylpropanedioate;zirconium
CID 174876844
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
azane;ethyl 2-hydroxypropanoate;phenylmercury
CID 174333864
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;diethyl 2-methylpropanedioate?
The IUPAC name of benzene-1,2-diol;diethyl 2-methylpropanedioate (CID 174542693) is benzene-1,2-diol;diethyl 2-methylpropanedioate.
What is the SMILES notation for benzene-1,2-diol;diethyl 2-methylpropanedioate?
The canonical SMILES for benzene-1,2-diol;diethyl 2-methylpropanedioate is CCOC(=O)C(C)C(=O)OCC.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;diethyl 2-methylpropanedioate?
The InChIKey is ZCCHIKMDVWVJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C6H6O2/c1-4-11-7(9)6(3)8(10)12-5-2;7-5-3-1-2-4-6(5)8/h6H,4-5H2,1-3H3;1-4,7-8H.
What are the key properties of benzene-1,2-diol;diethyl 2-methylpropanedioate?
benzene-1,2-diol;diethyl 2-methylpropanedioate has a molecular weight of 284.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;diethyl 2-methylpropanedioate is sourced from PubChem (CID 174542693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).