2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene

C14H22O6 — CID 174811941

IUPAC2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene
SMILESC=CC(C(=O)OCC(=O)O)C(C)O.C=CCOCC=C
InChIInChI=1S/C8H12O5.C6H10O/c1-3-6(5(2)9)8(12)13-4-7(10)11;1-3-5-7-6-4-2/h3,5-6,9H,1,4H2,2H3,(H,10,11);3-4H,1-2,5-6H2
InChIKeyXTGNKECJGRTMPZ-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.17
Rot. Bonds9

About 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene

2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene (PubChem CID 174811941) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene
PubChem CID174811941
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene
SMILESC=CC(C(=O)OCC(=O)O)C(C)O.C=CCOCC=C
InChIInChI=1S/C8H12O5.C6H10O/c1-3-6(5(2)9)8(12)13-4-7(10)11;1-3-5-7-6-4-2/h3,5-6,9H,1,4H2,2H3,(H,10,11);3-4H,1-2,5-6H2
InChIKeyXTGNKECJGRTMPZ-UHFFFAOYSA-N
XLogP1.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene
CID 86631788
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
2-aminoacetic acid;methane;3-prop-2-enoxyprop-1-ene;hydrofluoride
CID 174873237
2-prop-2-enylperoxyacetic acid
CID 87501332
2-[2-(2-hydroxypropanoyloxy)acetyl]oxyacetic acid
CID 59117352
2-(2-hydroxypropanoyloxy)acetic acid;2-oxopropyl 2-hydroxypropanoate
CID 160871325
hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
CID 87114607
2-hydroxypropanoic acid;prop-2-enoxymethyl 2-methylprop-2-enoate
CID 118254217
prop-2-enyl 2-aminopropanoate
CID 91515395
2-prop-2-enoxyacetate
CID 19028340
2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid
CID 154468824
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene?
The IUPAC name of 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene (CID 174811941) is 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene is C=CC(C(=O)OCC(=O)O)C(C)O.C=CCOCC=C.
What is the InChIKey of 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene?
The InChIKey is XTGNKECJGRTMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5.C6H10O/c1-3-6(5(2)9)8(12)13-4-7(10)11;1-3-5-7-6-4-2/h3,5-6,9H,1,4H2,2H3,(H,10,11);3-4H,1-2,5-6H2.
What are the key properties of 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene?
2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene has a molecular weight of 286.32 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 174811941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).