2-ethylhexyl 4-oxopentanoate;propane-1,1-diol

C16H32O5 — CID 174754292

IUPAC2-ethylhexyl 4-oxopentanoate;propane-1,1-diol
SMILESCCC(O)O.CCCCC(CC)COC(=O)CCC(C)=O
InChIInChI=1S/C13H24O3.C3H8O2/c1-4-6-7-12(5-2)10-16-13(15)9-8-11(3)14;1-2-3(4)5/h12H,4-10H2,1-3H3;3-5H,2H2,1H3
InChIKeyKLOJWUPZRGNLHF-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.82
Rot. Bonds10

About 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol

2-ethylhexyl 4-oxopentanoate;propane-1,1-diol (PubChem CID 174754292) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol.

Molecular Properties

Compound Name2-ethylhexyl 4-oxopentanoate;propane-1,1-diol
PubChem CID174754292
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-ethylhexyl 4-oxopentanoate;propane-1,1-diol
SMILESCCC(O)O.CCCCC(CC)COC(=O)CCC(C)=O
InChIInChI=1S/C13H24O3.C3H8O2/c1-4-6-7-12(5-2)10-16-13(15)9-8-11(3)14;1-2-3(4)5/h12H,4-10H2,1-3H3;3-5H,2H2,1H3
InChIKeyKLOJWUPZRGNLHF-UHFFFAOYSA-N
XLogP2.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl 4-methylpentanoate
CID 134988368
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
CID 19918707
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin
CID 88790346
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol?
The IUPAC name of 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol (CID 174754292) is 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol.
What is the SMILES notation for 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol?
The canonical SMILES for 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol is CCC(O)O.CCCCC(CC)COC(=O)CCC(C)=O.
What is the InChIKey of 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol?
The InChIKey is KLOJWUPZRGNLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3.C3H8O2/c1-4-6-7-12(5-2)10-16-13(15)9-8-11(3)14;1-2-3(4)5/h12H,4-10H2,1-3H3;3-5H,2H2,1H3.
What are the key properties of 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol?
2-ethylhexyl 4-oxopentanoate;propane-1,1-diol has a molecular weight of 304.43 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-oxopentanoate;propane-1,1-diol is sourced from PubChem (CID 174754292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).