2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate

C12H22O4 — CID 57075664

IUPAC2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate
SMILESCCOCCOC(=O)C(C)(C=O)CC(C)C
InChIInChI=1S/C12H22O4/c1-5-15-6-7-16-11(14)12(4,9-13)8-10(2)3/h9-10H,5-8H2,1-4H3
InChIKeyNFNSNXCULCWJBG-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.82
Rot. Bonds8

About 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate

2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate (PubChem CID 57075664) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate
PubChem CID57075664
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate
SMILESCCOCCOC(=O)C(C)(C=O)CC(C)C
InChIInChI=1S/C12H22O4/c1-5-15-6-7-16-11(14)12(4,9-13)8-10(2)3/h9-10H,5-8H2,1-4H3
InChIKeyNFNSNXCULCWJBG-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl 2,3,3-trimethylbutanoate
CID 87160003
bis(2-ethoxyethyl) 2-ethyl-2-methylpropanedioate
CID 101278782
2-(2-ethoxyethoxy)ethyl 2,4,4-trimethylpentanoate
CID 166669949
2-ethoxyethyl 2,2,2-trifluoroacetate
CID 71672713
2-(2-ethoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 10799452
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
CID 91696123
2-(2-ethoxyethoxy)ethyl (2S)-2-aminopropanoate
CID 167342621
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
(2S)-2-(2-ethoxyethylamino)-2,4-dimethylpentanamide
CID 95636090
2-ethoxyethyl 3,4-dimethylpentanoate
CID 142740065
2-ethoxyethyl 2-amino-3-methylbutanoate
CID 61276999

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate?
The IUPAC name of 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate (CID 57075664) is 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate.
What is the SMILES notation for 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate?
The canonical SMILES for 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate is CCOCCOC(=O)C(C)(C=O)CC(C)C.
What is the InChIKey of 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate?
The InChIKey is NFNSNXCULCWJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-15-6-7-16-11(14)12(4,9-13)8-10(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate?
2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate has a molecular weight of 230.30 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-formyl-2,4-dimethylpentanoate is sourced from PubChem (CID 57075664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).