3-ethoxycarbonyl-2,3-diethylpentanoic acid

C12H22O4 — CID 89049085

IUPAC3-ethoxycarbonyl-2,3-diethylpentanoic acid
SMILESCCOC(=O)C(CC)(CC)C(CC)C(=O)O
InChIInChI=1S/C12H22O4/c1-5-9(10(13)14)12(6-2,7-3)11(15)16-8-4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyFSTCKNMQFKBSGS-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.47
Rot. Bonds7

About 3-ethoxycarbonyl-2,3-diethylpentanoic acid

3-ethoxycarbonyl-2,3-diethylpentanoic acid (PubChem CID 89049085) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2,3-diethylpentanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2,3-diethylpentanoic acid
PubChem CID89049085
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-ethoxycarbonyl-2,3-diethylpentanoic acid
SMILESCCOC(=O)C(CC)(CC)C(CC)C(=O)O
InChIInChI=1S/C12H22O4/c1-5-9(10(13)14)12(6-2,7-3)11(15)16-8-4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyFSTCKNMQFKBSGS-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 87444139
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
CID 640280
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
3-ethoxycarbonyl-3-methoxypentanoic acid
CID 118610918
ethyl 2-ethyl-2-hydroxy-3-methylpentanoate
CID 79298792
5-O-ethyl 1-O-methyl 2,2,3-triethylpentanedioate
CID 102123009
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 59124916
ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid
CID 174595466
ethyl 2,2-dibromobutanoate
CID 11265786
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2,3-diethylpentanoic acid?
The IUPAC name of 3-ethoxycarbonyl-2,3-diethylpentanoic acid (CID 89049085) is 3-ethoxycarbonyl-2,3-diethylpentanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2,3-diethylpentanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2,3-diethylpentanoic acid is CCOC(=O)C(CC)(CC)C(CC)C(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-2,3-diethylpentanoic acid?
The InChIKey is FSTCKNMQFKBSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-9(10(13)14)12(6-2,7-3)11(15)16-8-4/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 3-ethoxycarbonyl-2,3-diethylpentanoic acid?
3-ethoxycarbonyl-2,3-diethylpentanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2,3-diethylpentanoic acid is sourced from PubChem (CID 89049085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).