(3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate

C10H17O3- — CID 25201562

IUPAC(3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate
SMILESC=C(C)C(CC[C@@H](C)O)CC(=O)[O-]
InChIInChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9?/m1/s1
InChIKeyNQYDFAGFKCSWGI-VEDVMXKPSA-M
MW185.24 g/mol
LogP0.48
Rot. Bonds6

About (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate

(3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate (PubChem CID 25201562) has the molecular formula C10H17O3- and a molecular weight of 185.24 g/mol. Its IUPAC name is (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate.

Molecular Properties

Compound Name(3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate
PubChem CID25201562
Molecular FormulaC10H17O3-
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name(3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate
SMILESC=C(C)C(CC[C@@H](C)O)CC(=O)[O-]
InChIInChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9?/m1/s1
InChIKeyNQYDFAGFKCSWGI-VEDVMXKPSA-M
XLogP0.48
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate?
The IUPAC name of (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate (CID 25201562) is (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate.
What is the SMILES notation for (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate?
The canonical SMILES for (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate is C=C(C)C(CC[C@@H](C)O)CC(=O)[O-].
What is the InChIKey of (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate?
The InChIKey is NQYDFAGFKCSWGI-VEDVMXKPSA-M. The full InChI is InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9?/m1/s1.
What are the key properties of (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate?
(3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate has a molecular weight of 185.24 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate is sourced from PubChem (CID 25201562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).