2,4,7-trihydroxyheptan-3-yl prop-2-enoate

C10H18O5 — CID 87267324

IUPAC2,4,7-trihydroxyheptan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(C(C)O)C(O)CCCO
InChIInChI=1S/C10H18O5/c1-3-9(14)15-10(7(2)12)8(13)5-4-6-11/h3,7-8,10-13H,1,4-6H2,2H3
InChIKeyAPEFWJJYVQJEFU-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.40
Rot. Bonds7

About 2,4,7-trihydroxyheptan-3-yl prop-2-enoate

2,4,7-trihydroxyheptan-3-yl prop-2-enoate (PubChem CID 87267324) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2,4,7-trihydroxyheptan-3-yl prop-2-enoate.

Molecular Properties

Compound Name2,4,7-trihydroxyheptan-3-yl prop-2-enoate
PubChem CID87267324
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name2,4,7-trihydroxyheptan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(C(C)O)C(O)CCCO
InChIInChI=1S/C10H18O5/c1-3-9(14)15-10(7(2)12)8(13)5-4-6-11/h3,7-8,10-13H,1,4-6H2,2H3
InChIKeyAPEFWJJYVQJEFU-UHFFFAOYSA-N
XLogP-0.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,7-trihydroxyheptan-3-yl prop-2-enoate?
The IUPAC name of 2,4,7-trihydroxyheptan-3-yl prop-2-enoate (CID 87267324) is 2,4,7-trihydroxyheptan-3-yl prop-2-enoate.
What is the SMILES notation for 2,4,7-trihydroxyheptan-3-yl prop-2-enoate?
The canonical SMILES for 2,4,7-trihydroxyheptan-3-yl prop-2-enoate is C=CC(=O)OC(C(C)O)C(O)CCCO.
What is the InChIKey of 2,4,7-trihydroxyheptan-3-yl prop-2-enoate?
The InChIKey is APEFWJJYVQJEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-3-9(14)15-10(7(2)12)8(13)5-4-6-11/h3,7-8,10-13H,1,4-6H2,2H3.
What are the key properties of 2,4,7-trihydroxyheptan-3-yl prop-2-enoate?
2,4,7-trihydroxyheptan-3-yl prop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of -0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trihydroxyheptan-3-yl prop-2-enoate is sourced from PubChem (CID 87267324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).