ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid

C19H40O7 — CID 173084349

IUPACethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid
SMILESC=C.C=C.CCCOC(=O)CCCCC(=O)O.CCOCC.OCCO
InChIInChI=1S/C9H16O4.C4H10O.C2H6O2.2C2H4/c1-2-7-13-9(12)6-4-3-5-8(10)11;1-3-5-4-2;3-1-2-4;2*1-2/h2-7H2,1H3,(H,10,11);3-4H2,1-2H3;3-4H,1-2H2;2*1-2H2
InChIKeyOQAVIXZBLPJYGY-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.20
Rot. Bonds10

About ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid

ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid (PubChem CID 173084349) has the molecular formula C19H40O7 and a molecular weight of 380.52 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid
PubChem CID173084349
Molecular FormulaC19H40O7
Molecular Weight380.52 g/mol
Exact Mass380.28
IUPAC Nameethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid
SMILESC=C.C=C.CCCOC(=O)CCCCC(=O)O.CCOCC.OCCO
InChIInChI=1S/C9H16O4.C4H10O.C2H6O2.2C2H4/c1-2-7-13-9(12)6-4-3-5-8(10)11;1-3-5-4-2;3-1-2-4;2*1-2/h2-7H2,1H3,(H,10,11);3-4H2,1-2H3;3-4H,1-2H2;2*1-2H2
InChIKeyOQAVIXZBLPJYGY-UHFFFAOYSA-N
XLogP3.20
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl decanoate;undecanoic acid
CID 174913936
6-(2-ethoxyethoxy)-6-oxohexanoic acid
CID 22169586
ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
CID 87123027
5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
CID 174901501
ethane-1,2-diol;propyl octadecanoate
CID 87479973
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
ethoxyethane;2-hydroxyethyl dodecanoate
CID 87130982
ethoxyethane;2-hydroxyethyl docosanoate
CID 121301688
6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid
CID 87459786
ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene
CID 87901031
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
decanedioic acid;dibutyl hexanedioate
CID 126582409

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid?
The IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid (CID 173084349) is ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid.
What is the SMILES notation for ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid?
The canonical SMILES for ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid is C=C.C=C.CCCOC(=O)CCCCC(=O)O.CCOCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid?
The InChIKey is OQAVIXZBLPJYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C4H10O.C2H6O2.2C2H4/c1-2-7-13-9(12)6-4-3-5-8(10)11;1-3-5-4-2;3-1-2-4;2*1-2/h2-7H2,1H3,(H,10,11);3-4H2,1-2H3;3-4H,1-2H2;2*1-2H2.
What are the key properties of ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid?
ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid has a molecular weight of 380.52 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid is sourced from PubChem (CID 173084349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).