acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid

C30H50O10 — CID 70257959

IUPACacetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid
SMILESCC(=O)O.CC(=O)O.CCCCCCCCCCCCCC(=O)O.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C14H28O2.C12H14O4.2C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;2*1-2(3)4/h2-13H2,1H3,(H,15,16);5-8H,3-4H2,1-2H3;2*1H3,(H,3,4)
InChIKeyLONUSNYJBNBCCS-UHFFFAOYSA-N
MW570.72 g/mol
LogP6.99
Rot. Bonds16

About acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid

acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid (PubChem CID 70257959) has the molecular formula C30H50O10 and a molecular weight of 570.72 g/mol. Its IUPAC name is acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid.

Molecular Properties

Compound Nameacetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid
PubChem CID70257959
Molecular FormulaC30H50O10
Molecular Weight570.72 g/mol
Exact Mass570.34
IUPAC Nameacetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid
SMILESCC(=O)O.CC(=O)O.CCCCCCCCCCCCCC(=O)O.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C14H28O2.C12H14O4.2C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;2*1-2(3)4/h2-13H2,1H3,(H,15,16);5-8H,3-4H2,1-2H3;2*1H3,(H,3,4)
InChIKeyLONUSNYJBNBCCS-UHFFFAOYSA-N
XLogP6.99
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diundecyl benzene-1,2-dicarboxylate;hexanedioic acid
CID 67928271
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
CID 158348037
butylphosphane;diethyl benzene-1,2-dicarboxylate
CID 160516676
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
ditridecyl benzene-1,2-dicarboxylate
CID 8379
cobalt;octanoic acid;1,2-xylene
CID 175075701
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid?
The IUPAC name of acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid (CID 70257959) is acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid.
What is the SMILES notation for acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid?
The canonical SMILES for acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid is CC(=O)O.CC(=O)O.CCCCCCCCCCCCCC(=O)O.CCOC(=O)c1ccccc1C(=O)OCC.
What is the InChIKey of acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid?
The InChIKey is LONUSNYJBNBCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C12H14O4.2C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;2*1-2(3)4/h2-13H2,1H3,(H,15,16);5-8H,3-4H2,1-2H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid?
acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid has a molecular weight of 570.72 g/mol, XLogP of 6.99, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid is sourced from PubChem (CID 70257959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).