1,2-diethylbenzene;2-methylidenepropanedioic acid

C14H18O4 — CID 174498870

IUPAC1,2-diethylbenzene;2-methylidenepropanedioic acid
SMILESC=C(C(=O)O)C(=O)O.CCc1ccccc1CC
InChIInChI=1S/C10H14.C4H4O4/c1-3-9-7-5-6-8-10(9)4-2;1-2(3(5)6)4(7)8/h5-8H,3-4H2,1-2H3;1H2,(H,5,6)(H,7,8)
InChIKeyHWPJWUDRFYRBDA-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.52
Rot. Bonds4

About 1,2-diethylbenzene;2-methylidenepropanedioic acid

1,2-diethylbenzene;2-methylidenepropanedioic acid (PubChem CID 174498870) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1,2-diethylbenzene;2-methylidenepropanedioic acid.

Molecular Properties

Compound Name1,2-diethylbenzene;2-methylidenepropanedioic acid
PubChem CID174498870
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1,2-diethylbenzene;2-methylidenepropanedioic acid
SMILESC=C(C(=O)O)C(=O)O.CCc1ccccc1CC
InChIInChI=1S/C10H14.C4H4O4/c1-3-9-7-5-6-8-10(9)4-2;1-2(3(5)6)4(7)8/h5-8H,3-4H2,1-2H3;1H2,(H,5,6)(H,7,8)
InChIKeyHWPJWUDRFYRBDA-UHFFFAOYSA-N
XLogP2.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1,2-diethylbenzene
CID 89388803
azane;2-(2-ethylphenyl)acetic acid
CID 70384426
2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride
CID 67720112
1,2-diethylbenzene;hydrobromide
CID 174973685
1-ethyl-2-(2-phenylprop-2-enyl)benzene
CID 18968382
1,2-diethylbenzene;silyloxysilane
CID 158803052
1,2-diethylbenzene;propa-1,2-diene
CID 174831347
benzene;2-ethylphenol
CID 159726745
benzene;1,2-diethylbenzene;1,2-xylene
CID 174742983
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
CID 174608087
(2-ethylphenyl)methyl 2-methylprop-2-enoate
CID 22748890
1,2-diethylbenzene;ethylbenzene;molybdenum
CID 174058694

Frequently Asked Questions

What is the IUPAC name of 1,2-diethylbenzene;2-methylidenepropanedioic acid?
The IUPAC name of 1,2-diethylbenzene;2-methylidenepropanedioic acid (CID 174498870) is 1,2-diethylbenzene;2-methylidenepropanedioic acid.
What is the SMILES notation for 1,2-diethylbenzene;2-methylidenepropanedioic acid?
The canonical SMILES for 1,2-diethylbenzene;2-methylidenepropanedioic acid is C=C(C(=O)O)C(=O)O.CCc1ccccc1CC.
What is the InChIKey of 1,2-diethylbenzene;2-methylidenepropanedioic acid?
The InChIKey is HWPJWUDRFYRBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C4H4O4/c1-3-9-7-5-6-8-10(9)4-2;1-2(3(5)6)4(7)8/h5-8H,3-4H2,1-2H3;1H2,(H,5,6)(H,7,8).
What are the key properties of 1,2-diethylbenzene;2-methylidenepropanedioic acid?
1,2-diethylbenzene;2-methylidenepropanedioic acid has a molecular weight of 250.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylbenzene;2-methylidenepropanedioic acid is sourced from PubChem (CID 174498870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).