ethyl acetate;pentane-1,5-diol

C9H20O4 — CID 88701644

IUPACethyl acetate;pentane-1,5-diol
SMILESCCOC(C)=O.OCCCCCO
InChIInChI=1S/C5H12O2.C4H8O2/c6-4-2-1-3-5-7;1-3-6-4(2)5/h6-7H,1-5H2;3H2,1-2H3
InChIKeySNWCLMPZYVNUFI-UHFFFAOYSA-N
MW192.25 g/mol
LogP0.71
Rot. Bonds5

About ethyl acetate;pentane-1,5-diol

ethyl acetate;pentane-1,5-diol (PubChem CID 88701644) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is ethyl acetate;pentane-1,5-diol.

Molecular Properties

Compound Nameethyl acetate;pentane-1,5-diol
PubChem CID88701644
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Nameethyl acetate;pentane-1,5-diol
SMILESCCOC(C)=O.OCCCCCO
InChIInChI=1S/C5H12O2.C4H8O2/c6-4-2-1-3-5-7;1-3-6-4(2)5/h6-7H,1-5H2;3H2,1-2H3
InChIKeySNWCLMPZYVNUFI-UHFFFAOYSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 19878091
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butan-1-ol;ethoxyethane;ethyl acetate
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CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
ethanol;ethyl acetate;hydrate
CID 86601158
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;pentane-1,5-diol?
The IUPAC name of ethyl acetate;pentane-1,5-diol (CID 88701644) is ethyl acetate;pentane-1,5-diol.
What is the SMILES notation for ethyl acetate;pentane-1,5-diol?
The canonical SMILES for ethyl acetate;pentane-1,5-diol is CCOC(C)=O.OCCCCCO.
What is the InChIKey of ethyl acetate;pentane-1,5-diol?
The InChIKey is SNWCLMPZYVNUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C4H8O2/c6-4-2-1-3-5-7;1-3-6-4(2)5/h6-7H,1-5H2;3H2,1-2H3.
What are the key properties of ethyl acetate;pentane-1,5-diol?
ethyl acetate;pentane-1,5-diol has a molecular weight of 192.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;pentane-1,5-diol is sourced from PubChem (CID 88701644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).