(1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate

C7H11ClO3 — CID 87235484

IUPAC(1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)OC(O)C(C)C
InChIInChI=1S/C7H11ClO3/c1-4(2)6(9)11-7(10)5(3)8/h4,6,9H,3H2,1-2H3
InChIKeyMJICAATVPMGWLW-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.26
Rot. Bonds3

About (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate

(1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate (PubChem CID 87235484) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate
PubChem CID87235484
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name(1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)OC(O)C(C)C
InChIInChI=1S/C7H11ClO3/c1-4(2)6(9)11-7(10)5(3)8/h4,6,9H,3H2,1-2H3
InChIKeyMJICAATVPMGWLW-UHFFFAOYSA-N
XLogP1.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyethyl 2-chloroprop-2-enoate
CID 22155739
3-hydroxybutan-2-yl 2-chloroprop-2-enoate
CID 87235238
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
1-trimethoxysilylethyl 2-chloroprop-2-enoate
CID 88820893
(1-hydroxy-2-methylpropyl) hydrogen carbonate
CID 141230497
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
propan-2-yl carbonochloridate
CID 7917
1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate
CID 88836592
propan-2-yl 2-methylprop-2-enoate
CID 146421311
3-methylbutan-2-yl carbonochloridate
CID 12601448
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate?
The IUPAC name of (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate (CID 87235484) is (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate.
What is the SMILES notation for (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate?
The canonical SMILES for (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate is C=C(Cl)C(=O)OC(O)C(C)C.
What is the InChIKey of (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate?
The InChIKey is MJICAATVPMGWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-4(2)6(9)11-7(10)5(3)8/h4,6,9H,3H2,1-2H3.
What are the key properties of (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate?
(1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate has a molecular weight of 178.61 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate is sourced from PubChem (CID 87235484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).