2-ethylbenzoate;3-methoxy-3-methylpentanedioate

C16H19O7-3 — CID 54474002

IUPAC2-ethylbenzoate;3-methoxy-3-methylpentanedioate
SMILESCCc1ccccc1C(=O)[O-].COC(C)(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C9H10O2.C7H12O5/c1-2-7-5-3-4-6-8(7)9(10)11;1-7(12-2,3-5(8)9)4-6(10)11/h3-6H,2H2,1H3,(H,10,11);3-4H2,1-2H3,(H,8,9)(H,10,11)/p-3
InChIKeyXKGZPDNGIMWXRV-UHFFFAOYSA-K
MW323.32 g/mol
LogP-1.72
Rot. Bonds7

About 2-ethylbenzoate;3-methoxy-3-methylpentanedioate

2-ethylbenzoate;3-methoxy-3-methylpentanedioate (PubChem CID 54474002) has the molecular formula C16H19O7-3 and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-ethylbenzoate;3-methoxy-3-methylpentanedioate.

Molecular Properties

Compound Name2-ethylbenzoate;3-methoxy-3-methylpentanedioate
PubChem CID54474002
Molecular FormulaC16H19O7-3
Molecular Weight323.32 g/mol
Exact Mass323.11
IUPAC Name2-ethylbenzoate;3-methoxy-3-methylpentanedioate
SMILESCCc1ccccc1C(=O)[O-].COC(C)(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C9H10O2.C7H12O5/c1-2-7-5-3-4-6-8(7)9(10)11;1-7(12-2,3-5(8)9)4-6(10)11/h3-6H,2H2,1H3,(H,10,11);3-4H2,1-2H3,(H,8,9)(H,10,11)/p-3
InChIKeyXKGZPDNGIMWXRV-UHFFFAOYSA-K
XLogP-1.72
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
barium(2+);bis(2-propylbenzoate)
CID 101299930
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
1-(2-ethylphenyl)-2,2-dimethylbutan-1-one
CID 146006575
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
3-ethyl-2-(trifluoromethyl)benzoate
CID 53405985
sodium 2-pentylbenzoate
CID 23698943
potassium 2-pentylbenzoate
CID 175429572
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
magnesium bis(2-hexylbenzoate)
CID 70520345

Frequently Asked Questions

What is the IUPAC name of 2-ethylbenzoate;3-methoxy-3-methylpentanedioate?
The IUPAC name of 2-ethylbenzoate;3-methoxy-3-methylpentanedioate (CID 54474002) is 2-ethylbenzoate;3-methoxy-3-methylpentanedioate.
What is the SMILES notation for 2-ethylbenzoate;3-methoxy-3-methylpentanedioate?
The canonical SMILES for 2-ethylbenzoate;3-methoxy-3-methylpentanedioate is CCc1ccccc1C(=O)[O-].COC(C)(CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-ethylbenzoate;3-methoxy-3-methylpentanedioate?
The InChIKey is XKGZPDNGIMWXRV-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H10O2.C7H12O5/c1-2-7-5-3-4-6-8(7)9(10)11;1-7(12-2,3-5(8)9)4-6(10)11/h3-6H,2H2,1H3,(H,10,11);3-4H2,1-2H3,(H,8,9)(H,10,11)/p-3.
What are the key properties of 2-ethylbenzoate;3-methoxy-3-methylpentanedioate?
2-ethylbenzoate;3-methoxy-3-methylpentanedioate has a molecular weight of 323.32 g/mol, XLogP of -1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbenzoate;3-methoxy-3-methylpentanedioate is sourced from PubChem (CID 54474002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).