acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate

C22H34O8 — CID 158348037

IUPACacetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
SMILESCC(=O)O.CCCCOC(=O)c1ccccc1C(=O)OCCCC.CCOC(C)=O
InChIInChI=1S/C16H22O4.C4H8O2.C2H4O2/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-3-6-4(2)5;1-2(3)4/h7-10H,3-6,11-12H2,1-2H3;3H2,1-2H3;1H3,(H,3,4)
InChIKeyRWZLQOVUKFOGSL-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.26
Rot. Bonds9

About acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate

acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate (PubChem CID 158348037) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate.

Molecular Properties

Compound Nameacetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
PubChem CID158348037
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Nameacetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
SMILESCC(=O)O.CCCCOC(=O)c1ccccc1C(=O)OCCCC.CCOC(C)=O
InChIInChI=1S/C16H22O4.C4H8O2.C2H4O2/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-3-6-4(2)5;1-2(3)4/h7-10H,3-6,11-12H2,1-2H3;3H2,1-2H3;1H3,(H,3,4)
InChIKeyRWZLQOVUKFOGSL-UHFFFAOYSA-N
XLogP4.26
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate
CID 69108201
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate?
The IUPAC name of acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate (CID 158348037) is acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate.
What is the SMILES notation for acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate?
The canonical SMILES for acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate is CC(=O)O.CCCCOC(=O)c1ccccc1C(=O)OCCCC.CCOC(C)=O.
What is the InChIKey of acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate?
The InChIKey is RWZLQOVUKFOGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C4H8O2.C2H4O2/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-3-6-4(2)5;1-2(3)4/h7-10H,3-6,11-12H2,1-2H3;3H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate?
acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate has a molecular weight of 426.51 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate is sourced from PubChem (CID 158348037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).