1,5,6-trihydroxyhexan-2-yl prop-2-enoate

C9H16O5 — CID 118536925

IUPAC1,5,6-trihydroxyhexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CO)CCC(O)CO
InChIInChI=1S/C9H16O5/c1-2-9(13)14-8(6-11)4-3-7(12)5-10/h2,7-8,10-12H,1,3-6H2
InChIKeyRDJPDZYCVLJNHB-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.79
Rot. Bonds7

About 1,5,6-trihydroxyhexan-2-yl prop-2-enoate

1,5,6-trihydroxyhexan-2-yl prop-2-enoate (PubChem CID 118536925) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1,5,6-trihydroxyhexan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,5,6-trihydroxyhexan-2-yl prop-2-enoate
PubChem CID118536925
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name1,5,6-trihydroxyhexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CO)CCC(O)CO
InChIInChI=1S/C9H16O5/c1-2-9(13)14-8(6-11)4-3-7(12)5-10/h2,7-8,10-12H,1,3-6H2
InChIKeyRDJPDZYCVLJNHB-UHFFFAOYSA-N
XLogP-0.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.79
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 1,5,6-trihydroxyhexan-2-yl prop-2-enoate?
The IUPAC name of 1,5,6-trihydroxyhexan-2-yl prop-2-enoate (CID 118536925) is 1,5,6-trihydroxyhexan-2-yl prop-2-enoate.
What is the SMILES notation for 1,5,6-trihydroxyhexan-2-yl prop-2-enoate?
The canonical SMILES for 1,5,6-trihydroxyhexan-2-yl prop-2-enoate is C=CC(=O)OC(CO)CCC(O)CO.
What is the InChIKey of 1,5,6-trihydroxyhexan-2-yl prop-2-enoate?
The InChIKey is RDJPDZYCVLJNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-9(13)14-8(6-11)4-3-7(12)5-10/h2,7-8,10-12H,1,3-6H2.
What are the key properties of 1,5,6-trihydroxyhexan-2-yl prop-2-enoate?
1,5,6-trihydroxyhexan-2-yl prop-2-enoate has a molecular weight of 204.22 g/mol, XLogP of -0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trihydroxyhexan-2-yl prop-2-enoate is sourced from PubChem (CID 118536925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).