methyl (3R)-3-hydroxyhept-5-ynoate

C8H12O3 — CID 131231321

IUPACmethyl (3R)-3-hydroxyhept-5-ynoate
SMILESCC#CC[C@@H](O)CC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-4-5-7(9)6-8(10)11-2/h7,9H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyKGOABXWIVUJQES-SSDOTTSWSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds3

About methyl (3R)-3-hydroxyhept-5-ynoate

methyl (3R)-3-hydroxyhept-5-ynoate (PubChem CID 131231321) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (3R)-3-hydroxyhept-5-ynoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxyhept-5-ynoate
PubChem CID131231321
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (3R)-3-hydroxyhept-5-ynoate
SMILESCC#CC[C@@H](O)CC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-4-5-7(9)6-8(10)11-2/h7,9H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyKGOABXWIVUJQES-SSDOTTSWSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxyhept-5-ynoate?
The IUPAC name of methyl (3R)-3-hydroxyhept-5-ynoate (CID 131231321) is methyl (3R)-3-hydroxyhept-5-ynoate.
What is the SMILES notation for methyl (3R)-3-hydroxyhept-5-ynoate?
The canonical SMILES for methyl (3R)-3-hydroxyhept-5-ynoate is CC#CC[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3R)-3-hydroxyhept-5-ynoate?
The InChIKey is KGOABXWIVUJQES-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-5-7(9)6-8(10)11-2/h7,9H,5-6H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl (3R)-3-hydroxyhept-5-ynoate?
methyl (3R)-3-hydroxyhept-5-ynoate has a molecular weight of 156.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxyhept-5-ynoate is sourced from PubChem (CID 131231321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).