acetic acid;ethoxyethane;prop-1-ene

C9H20O3 — CID 87985609

IUPACacetic acid;ethoxyethane;prop-1-ene
SMILESC=CC.CC(=O)O.CCOCC
InChIInChI=1S/C4H10O.C3H6.C2H4O2/c1-3-5-4-2;1-3-2;1-2(3)4/h3-4H2,1-2H3;3H,1H2,2H3;1H3,(H,3,4)
InChIKeyZISDJHTVEZWUJO-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.33
Rot. Bonds2

About acetic acid;ethoxyethane;prop-1-ene

acetic acid;ethoxyethane;prop-1-ene (PubChem CID 87985609) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is acetic acid;ethoxyethane;prop-1-ene.

Molecular Properties

Compound Nameacetic acid;ethoxyethane;prop-1-ene
PubChem CID87985609
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Nameacetic acid;ethoxyethane;prop-1-ene
SMILESC=CC.CC(=O)O.CCOCC
InChIInChI=1S/C4H10O.C3H6.C2H4O2/c1-3-5-4-2;1-3-2;1-2(3)4/h3-4H2,1-2H3;3H,1H2,2H3;1H3,(H,3,4)
InChIKeyZISDJHTVEZWUJO-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethoxyethane;prop-1-ene?
The IUPAC name of acetic acid;ethoxyethane;prop-1-ene (CID 87985609) is acetic acid;ethoxyethane;prop-1-ene.
What is the SMILES notation for acetic acid;ethoxyethane;prop-1-ene?
The canonical SMILES for acetic acid;ethoxyethane;prop-1-ene is C=CC.CC(=O)O.CCOCC.
What is the InChIKey of acetic acid;ethoxyethane;prop-1-ene?
The InChIKey is ZISDJHTVEZWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H6.C2H4O2/c1-3-5-4-2;1-3-2;1-2(3)4/h3-4H2,1-2H3;3H,1H2,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethoxyethane;prop-1-ene?
acetic acid;ethoxyethane;prop-1-ene has a molecular weight of 176.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethoxyethane;prop-1-ene is sourced from PubChem (CID 87985609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).