benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

C31H46O7 — CID 90415009

IUPACbenzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
SMILESCCC(C(O)C(C)(C)C)C(O)C(C)(C)C.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C13H28O2.C11H12O3.C7H6O2/c1-8-9(10(14)12(2,3)4)11(15)13(5,6)7;1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;8-7(9)6-4-2-1-3-5-6/h9-11,14-15H,8H2,1-7H3;4-5H,1-3H3,(H,13,14);1-5H,(H,8,9)
InChIKeyYFEMGZFXUIERIX-UHFFFAOYSA-N
MW530.70 g/mol
LogP6.09
Rot. Bonds6

About benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid (PubChem CID 90415009) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid.

Molecular Properties

Compound Namebenzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
PubChem CID90415009
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Namebenzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
SMILESCCC(C(O)C(C)(C)C)C(O)C(C)(C)C.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C13H28O2.C11H12O3.C7H6O2/c1-8-9(10(14)12(2,3)4)11(15)13(5,6)7;1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;8-7(9)6-4-2-1-3-5-6/h9-11,14-15H,8H2,1-7H3;4-5H,1-3H3,(H,13,14);1-5H,(H,8,9)
InChIKeyYFEMGZFXUIERIX-UHFFFAOYSA-N
XLogP6.09
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The IUPAC name of benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid (CID 90415009) is benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid.
What is the SMILES notation for benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The canonical SMILES for benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid is CCC(C(O)C(C)(C)C)C(O)C(C)(C)C.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
The InChIKey is YFEMGZFXUIERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2.C11H12O3.C7H6O2/c1-8-9(10(14)12(2,3)4)11(15)13(5,6)7;1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;8-7(9)6-4-2-1-3-5-6/h9-11,14-15H,8H2,1-7H3;4-5H,1-3H3,(H,13,14);1-5H,(H,8,9).
What are the key properties of benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid?
benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid has a molecular weight of 530.70 g/mol, XLogP of 6.09, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid is sourced from PubChem (CID 90415009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).