3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol

C8H15ClO5 — CID 87325011

IUPAC3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CO.O=C(O)C=CCl
InChIInChI=1S/C5H12O3.C3H3ClO2/c1-5(2-6,3-7)4-8;4-2-1-3(5)6/h6-8H,2-4H2,1H3;1-2H,(H,5,6)
InChIKeyZCXQLZXVDRETGL-UHFFFAOYSA-N
MW226.66 g/mol
LogP-0.21
Rot. Bonds4

About 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol

3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol (PubChem CID 87325011) has the molecular formula C8H15ClO5 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol
PubChem CID87325011
Molecular FormulaC8H15ClO5
Molecular Weight226.66 g/mol
Exact Mass226.06
IUPAC Name3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CO.O=C(O)C=CCl
InChIInChI=1S/C5H12O3.C3H3ClO2/c1-5(2-6,3-7)4-8;4-2-1-3(5)6/h6-8H,2-4H2,1H3;1-2H,(H,5,6)
InChIKeyZCXQLZXVDRETGL-UHFFFAOYSA-N
XLogP-0.21
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 118432348
acetic acid;2-ethyl-2-methylpropane-1,3-diol
CID 71375567
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 88836789
(Z)-1-chloro-4,4-dimethylpent-1-en-3-one
CID 101417122
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
acetic acid;(Z)-but-2-enedioic acid;chloroethene
CID 174808620
bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid
CID 158046425

Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The IUPAC name of 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol (CID 87325011) is 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol.
What is the SMILES notation for 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The canonical SMILES for 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol is CC(CO)(CO)CO.O=C(O)C=CCl.
What is the InChIKey of 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The InChIKey is ZCXQLZXVDRETGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.C3H3ClO2/c1-5(2-6,3-7)4-8;4-2-1-3(5)6/h6-8H,2-4H2,1H3;1-2H,(H,5,6).
What are the key properties of 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol?
3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol has a molecular weight of 226.66 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 87325011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).