ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene

C13H24O5 — CID 87901031

IUPACethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene
SMILESC=C.C=CC.O=C(O)CCCCC(=O)OCCO
InChIInChI=1S/C8H14O5.C3H6.C2H4/c9-5-6-13-8(12)4-2-1-3-7(10)11;1-3-2;1-2/h9H,1-6H2,(H,10,11);3H,1H2,2H3;1-2H2
InChIKeyYWUNOYWMVGVXBF-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.16
Rot. Bonds7

About ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene

ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene (PubChem CID 87901031) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene.

Molecular Properties

Compound Nameethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene
PubChem CID87901031
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nameethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene
SMILESC=C.C=CC.O=C(O)CCCCC(=O)OCCO
InChIInChI=1S/C8H14O5.C3H6.C2H4/c9-5-6-13-8(12)4-2-1-3-7(10)11;1-3-2;1-2/h9H,1-6H2,(H,10,11);3H,1H2,2H3;1-2H2
InChIKeyYWUNOYWMVGVXBF-UHFFFAOYSA-N
XLogP2.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid
CID 175038974
ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
CID 87123027
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174751438
ethene;2-hydroxyethyl hexadecanoate
CID 87221064
ethane-1,2-diol;ethene;ethoxyethane;6-oxo-6-propoxyhexanoic acid
CID 173084349
2-hydroxyethyl dec-9-enoate
CID 87084822
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375

Frequently Asked Questions

What is the IUPAC name of ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene?
The IUPAC name of ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene (CID 87901031) is ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene.
What is the SMILES notation for ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene?
The canonical SMILES for ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene is C=C.C=CC.O=C(O)CCCCC(=O)OCCO.
What is the InChIKey of ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene?
The InChIKey is YWUNOYWMVGVXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5.C3H6.C2H4/c9-5-6-13-8(12)4-2-1-3-7(10)11;1-3-2;1-2/h9H,1-6H2,(H,10,11);3H,1H2,2H3;1-2H2.
What are the key properties of ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene?
ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene has a molecular weight of 260.33 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene is sourced from PubChem (CID 87901031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).