3-hydroxybutan-2-yl 2-chloroprop-2-enoate

C7H11ClO3 — CID 87235238

IUPAC3-hydroxybutan-2-yl 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)OC(C)C(C)O
InChIInChI=1S/C7H11ClO3/c1-4(8)7(10)11-6(3)5(2)9/h5-6,9H,1H2,2-3H3
InChIKeyOQZAXIDYBYYJSZ-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.05
Rot. Bonds3

About 3-hydroxybutan-2-yl 2-chloroprop-2-enoate

3-hydroxybutan-2-yl 2-chloroprop-2-enoate (PubChem CID 87235238) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 3-hydroxybutan-2-yl 2-chloroprop-2-enoate.

Molecular Properties

Compound Name3-hydroxybutan-2-yl 2-chloroprop-2-enoate
PubChem CID87235238
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name3-hydroxybutan-2-yl 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)OC(C)C(C)O
InChIInChI=1S/C7H11ClO3/c1-4(8)7(10)11-6(3)5(2)9/h5-6,9H,1H2,2-3H3
InChIKeyOQZAXIDYBYYJSZ-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyethyl 2-chloroprop-2-enoate
CID 22155739
(1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate
CID 87235484
1-trimethoxysilylethyl 2-chloroprop-2-enoate
CID 88820893
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
3-hydroxybutan-2-yl carbamate
CID 20700654
propan-2-yl carbonochloridate
CID 7917
3-hydroxybutan-2-yl N-methylcarbamate
CID 55286008
3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol
CID 90287697
1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate
CID 88836592
dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate
CID 113360243
propan-2-yl 2-methylprop-2-enoate
CID 146421311
3-methylbutan-2-yl carbonochloridate
CID 12601448

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-yl 2-chloroprop-2-enoate?
The IUPAC name of 3-hydroxybutan-2-yl 2-chloroprop-2-enoate (CID 87235238) is 3-hydroxybutan-2-yl 2-chloroprop-2-enoate.
What is the SMILES notation for 3-hydroxybutan-2-yl 2-chloroprop-2-enoate?
The canonical SMILES for 3-hydroxybutan-2-yl 2-chloroprop-2-enoate is C=C(Cl)C(=O)OC(C)C(C)O.
What is the InChIKey of 3-hydroxybutan-2-yl 2-chloroprop-2-enoate?
The InChIKey is OQZAXIDYBYYJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-4(8)7(10)11-6(3)5(2)9/h5-6,9H,1H2,2-3H3.
What are the key properties of 3-hydroxybutan-2-yl 2-chloroprop-2-enoate?
3-hydroxybutan-2-yl 2-chloroprop-2-enoate has a molecular weight of 178.61 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-yl 2-chloroprop-2-enoate is sourced from PubChem (CID 87235238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).