2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate

C7H12O4 — CID 87776610

IUPAC2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(C)O
InChIInChI=1S/C7H12O4/c1-5(3-8)7(10)11-4-6(2)9/h6,8-9H,1,3-4H2,2H3
InChIKeyGJBHQTPMPYBCSN-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.54
Rot. Bonds4

About 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate

2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 87776610) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID87776610
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(C)O
InChIInChI=1S/C7H12O4/c1-5(3-8)7(10)11-4-6(2)9/h6,8-9H,1,3-4H2,2H3
InChIKeyGJBHQTPMPYBCSN-UHFFFAOYSA-N
XLogP-0.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium
CID 174742352
2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 87346711
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753
bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067128
2-(hydroxymethyl)prop-2-eneperoxoic acid
CID 174828183
2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane
CID 158577416
1-prop-1-en-2-yloxypropan-2-ol
CID 15051326
(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 89091473
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate (CID 87776610) is 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is GJBHQTPMPYBCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(3-8)7(10)11-4-6(2)9/h6,8-9H,1,3-4H2,2H3.
What are the key properties of 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate?
2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 160.17 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 87776610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).