ethyl 2-[ethoxy(hydroxy)methyl]pentanoate

C10H20O4 — CID 123662696

IUPACethyl 2-[ethoxy(hydroxy)methyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)OCC
InChIInChI=1S/C10H20O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8-9,11H,4-7H2,1-3H3
InChIKeyCGXOVVUURMKPBK-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.32
Rot. Bonds7

About ethyl 2-[ethoxy(hydroxy)methyl]pentanoate

ethyl 2-[ethoxy(hydroxy)methyl]pentanoate (PubChem CID 123662696) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl 2-[ethoxy(hydroxy)methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[ethoxy(hydroxy)methyl]pentanoate
PubChem CID123662696
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nameethyl 2-[ethoxy(hydroxy)methyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)OCC
InChIInChI=1S/C10H20O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8-9,11H,4-7H2,1-3H3
InChIKeyCGXOVVUURMKPBK-UHFFFAOYSA-N
XLogP1.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(diethoxymethyl)pentanoate
CID 24973425
ethyl 3-ethoxy-2-[ethoxy(hydroxy)methyl]-3-hydroxypropanoate
CID 118281719
ethyl 3,5-dihydroxy-2-propylpentanoate
CID 89428861
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate
CID 116505049
carbon dioxide;triethyl hexane-1,2,3-tricarboxylate
CID 161249690
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
ethyl 3-ethoxycarbonyloxy-2-propylpentanoate
CID 122517341
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
2-ethoxypentyl hydrogen carbonate
CID 139923190
1-ethoxybutyl ethyl carbonate
CID 87247979
ethyl 2-amino-3-ethoxybutanoate
CID 163483403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethoxy(hydroxy)methyl]pentanoate?
The IUPAC name of ethyl 2-[ethoxy(hydroxy)methyl]pentanoate (CID 123662696) is ethyl 2-[ethoxy(hydroxy)methyl]pentanoate.
What is the SMILES notation for ethyl 2-[ethoxy(hydroxy)methyl]pentanoate?
The canonical SMILES for ethyl 2-[ethoxy(hydroxy)methyl]pentanoate is CCCC(C(=O)OCC)C(O)OCC.
What is the InChIKey of ethyl 2-[ethoxy(hydroxy)methyl]pentanoate?
The InChIKey is CGXOVVUURMKPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8-9,11H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[ethoxy(hydroxy)methyl]pentanoate?
ethyl 2-[ethoxy(hydroxy)methyl]pentanoate has a molecular weight of 204.27 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethoxy(hydroxy)methyl]pentanoate is sourced from PubChem (CID 123662696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).