(3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate

C10H14O6 — CID 19429001

IUPAC(3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(O)(O)COC(=O)C=C
InChIInChI=1S/C10H14O6/c1-3-8(11)15-6-5-10(13,14)7-16-9(12)4-2/h3-4,13-14H,1-2,5-7H2
InChIKeyLIUUEENIKZKOAI-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.48
Rot. Bonds7

About (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate

(3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate (PubChem CID 19429001) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate.

Molecular Properties

Compound Name(3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate
PubChem CID19429001
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(O)(O)COC(=O)C=C
InChIInChI=1S/C10H14O6/c1-3-8(11)15-6-5-10(13,14)7-16-9(12)4-2/h3-4,13-14H,1-2,5-7H2
InChIKeyLIUUEENIKZKOAI-UHFFFAOYSA-N
XLogP-0.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate?
The IUPAC name of (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate (CID 19429001) is (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate.
What is the SMILES notation for (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate?
The canonical SMILES for (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate is C=CC(=O)OCCC(O)(O)COC(=O)C=C.
What is the InChIKey of (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate?
The InChIKey is LIUUEENIKZKOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-8(11)15-6-5-10(13,14)7-16-9(12)4-2/h3-4,13-14H,1-2,5-7H2.
What are the key properties of (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate?
(3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate has a molecular weight of 230.22 g/mol, XLogP of -0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dihydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate is sourced from PubChem (CID 19429001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).