ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate

C13H19ClO7 — CID 160715574

IUPACethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate
SMILESC=CC(=O)Cl.C=CC(=O)OCCOC(=O)C=C.OCCO
InChIInChI=1S/C8H10O4.C3H3ClO.C2H6O2/c1-3-7(9)11-5-6-12-8(10)4-2;1-2-3(4)5;3-1-2-4/h3-4H,1-2,5-6H2;2H,1H2;3-4H,1-2H2
InChIKeyRSKQVMOBPDGOAQ-UHFFFAOYSA-N
MW322.74 g/mol
LogP0.35
Rot. Bonds7

About ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate

ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate (PubChem CID 160715574) has the molecular formula C13H19ClO7 and a molecular weight of 322.74 g/mol. Its IUPAC name is ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate.

Molecular Properties

Compound Nameethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate
PubChem CID160715574
Molecular FormulaC13H19ClO7
Molecular Weight322.74 g/mol
Exact Mass322.08
IUPAC Nameethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate
SMILESC=CC(=O)Cl.C=CC(=O)OCCOC(=O)C=C.OCCO
InChIInChI=1S/C8H10O4.C3H3ClO.C2H6O2/c1-3-7(9)11-5-6-12-8(10)4-2;1-2-3(4)5;3-1-2-4/h3-4H,1-2,5-6H2;2H,1H2;3-4H,1-2H2
InChIKeyRSKQVMOBPDGOAQ-UHFFFAOYSA-N
XLogP0.35
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
ethane-1,2-diol;prop-2-enoyloxymethyl prop-2-enoate
CID 138520908
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
2-(3-hydroxypropoxy)ethyl prop-2-enoate
CID 59345604
carbonochloridic acid;2-(5-hydroxypentoxy)ethyl prop-2-enoate
CID 161184072
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
12-hydroxydodecyl prop-2-enoate
CID 19859974
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
10-hydroxydecyl prop-2-enoate
CID 14715958
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate?
The IUPAC name of ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate (CID 160715574) is ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate.
What is the SMILES notation for ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate?
The canonical SMILES for ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate is C=CC(=O)Cl.C=CC(=O)OCCOC(=O)C=C.OCCO.
What is the InChIKey of ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate?
The InChIKey is RSKQVMOBPDGOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C3H3ClO.C2H6O2/c1-3-7(9)11-5-6-12-8(10)4-2;1-2-3(4)5;3-1-2-4/h3-4H,1-2,5-6H2;2H,1H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate?
ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate has a molecular weight of 322.74 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate is sourced from PubChem (CID 160715574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).