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

C7H12O3 — CID 23103213

IUPAC(1-hydroxy-2-methylpropyl) prop-2-enoate
SMILESC=CC(=O)OC(O)C(C)C
InChIInChI=1S/C7H12O3/c1-4-6(8)10-7(9)5(2)3/h4-5,7,9H,1H2,2-3H3
InChIKeyRKVMKJUCXYJHEH-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.69
Rot. Bonds3

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

(1-hydroxy-2-methylpropyl) prop-2-enoate (PubChem CID 23103213) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (1-hydroxy-2-methylpropyl) prop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-2-methylpropyl) prop-2-enoate
PubChem CID23103213
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(1-hydroxy-2-methylpropyl) prop-2-enoate
SMILESC=CC(=O)OC(O)C(C)C
InChIInChI=1S/C7H12O3/c1-4-6(8)10-7(9)5(2)3/h4-5,7,9H,1H2,2-3H3
InChIKeyRKVMKJUCXYJHEH-UHFFFAOYSA-N
XLogP0.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.69
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-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428957
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19429006
1-dimethylarsanylethyl prop-2-enoate
CID 87979584
1-sulfamoylethyl prop-2-enoate
CID 19880963
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
3,4-dimethylpent-3-en-2-yl prop-2-enoate
CID 175606841
1-[4-(1-prop-2-enoyloxyethylsulfanyl)butylsulfanyl]ethyl prop-2-enoate
CID 23044367
3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate
CID 174945247
N,N-dimethylmethanamine;1-iodoethyl prop-2-enoate
CID 87224963
CID 172734708
CID 172734708

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylpropyl) prop-2-enoate?
The IUPAC name of (1-hydroxy-2-methylpropyl) prop-2-enoate (CID 23103213) is (1-hydroxy-2-methylpropyl) prop-2-enoate.
What is the SMILES notation for (1-hydroxy-2-methylpropyl) prop-2-enoate?
The canonical SMILES for (1-hydroxy-2-methylpropyl) prop-2-enoate is C=CC(=O)OC(O)C(C)C.
What is the InChIKey of (1-hydroxy-2-methylpropyl) prop-2-enoate?
The InChIKey is RKVMKJUCXYJHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-6(8)10-7(9)5(2)3/h4-5,7,9H,1H2,2-3H3.
What are the key properties of (1-hydroxy-2-methylpropyl) prop-2-enoate?
(1-hydroxy-2-methylpropyl) prop-2-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.69, 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) prop-2-enoate is sourced from PubChem (CID 23103213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).