ethyl 4,4-dihydroxypentanoate

C7H14O4 — CID 123268886

IUPACethyl 4,4-dihydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)O
InChIInChI=1S/C7H14O4/c1-3-11-6(8)4-5-7(2,9)10/h9-10H,3-5H2,1-2H3
InChIKeyZSVHLZGNOJNESI-UHFFFAOYSA-N
MW162.18 g/mol
LogP0.03
Rot. Bonds4

About ethyl 4,4-dihydroxypentanoate

ethyl 4,4-dihydroxypentanoate (PubChem CID 123268886) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is ethyl 4,4-dihydroxypentanoate.

Molecular Properties

Compound Nameethyl 4,4-dihydroxypentanoate
PubChem CID123268886
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Nameethyl 4,4-dihydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)O
InChIInChI=1S/C7H14O4/c1-3-11-6(8)4-5-7(2,9)10/h9-10H,3-5H2,1-2H3
InChIKeyZSVHLZGNOJNESI-UHFFFAOYSA-N
XLogP0.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 50.03
H-Bond Donors ≤ 52
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 4-hydroperoxy-4-hydroxypentanoate
CID 12522765
ethyl 4,4-diethoxypentanoate
CID 523027
ethyl 4-hydroxy-4,6-dimethylhept-5-enoate
CID 66323403
ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate
CID 66324247
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl 4-(ethylamino)-4-methylpentanoate
CID 89155983
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
CID 88852626
CID 88852626
diethyl (2R)-2-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pentanedioate
CID 10266112

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dihydroxypentanoate?
The IUPAC name of ethyl 4,4-dihydroxypentanoate (CID 123268886) is ethyl 4,4-dihydroxypentanoate.
What is the SMILES notation for ethyl 4,4-dihydroxypentanoate?
The canonical SMILES for ethyl 4,4-dihydroxypentanoate is CCOC(=O)CCC(C)(O)O.
What is the InChIKey of ethyl 4,4-dihydroxypentanoate?
The InChIKey is ZSVHLZGNOJNESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-3-11-6(8)4-5-7(2,9)10/h9-10H,3-5H2,1-2H3.
What are the key properties of ethyl 4,4-dihydroxypentanoate?
ethyl 4,4-dihydroxypentanoate has a molecular weight of 162.18 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dihydroxypentanoate is sourced from PubChem (CID 123268886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).