1,3-dihydroxypropyl 2-methylprop-2-enoate

C7H12O4 — CID 18625016

IUPAC1,3-dihydroxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCO
InChIInChI=1S/C7H12O4/c1-5(2)7(10)11-6(9)3-4-8/h6,8-9H,1,3-4H2,2H3
InChIKeySXMPQZFGMQBFMT-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.19
Rot. Bonds4

About 1,3-dihydroxypropyl 2-methylprop-2-enoate

1,3-dihydroxypropyl 2-methylprop-2-enoate (PubChem CID 18625016) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1,3-dihydroxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-dihydroxypropyl 2-methylprop-2-enoate
PubChem CID18625016
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1,3-dihydroxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCO
InChIInChI=1S/C7H12O4/c1-5(2)7(10)11-6(9)3-4-8/h6,8-9H,1,3-4H2,2H3
InChIKeySXMPQZFGMQBFMT-UHFFFAOYSA-N
XLogP-0.19
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 ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropyl 2-methylprop-2-enoate?
The IUPAC name of 1,3-dihydroxypropyl 2-methylprop-2-enoate (CID 18625016) is 1,3-dihydroxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-dihydroxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-dihydroxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)CCO.
What is the InChIKey of 1,3-dihydroxypropyl 2-methylprop-2-enoate?
The InChIKey is SXMPQZFGMQBFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(2)7(10)11-6(9)3-4-8/h6,8-9H,1,3-4H2,2H3.
What are the key properties of 1,3-dihydroxypropyl 2-methylprop-2-enoate?
1,3-dihydroxypropyl 2-methylprop-2-enoate has a molecular weight of 160.17 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 18625016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).