ethyl (5R)-5-hydroxyhept-6-ynoate

C9H14O3 — CID 14740271

IUPACethyl (5R)-5-hydroxyhept-6-ynoate
SMILESC#C[C@H](O)CCCC(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-8(10)6-5-7-9(11)12-4-2/h1,8,10H,4-7H2,2H3/t8-/m0/s1
InChIKeyBLFAAZZKVRWRJT-QMMMGPOBSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds5

About ethyl (5R)-5-hydroxyhept-6-ynoate

ethyl (5R)-5-hydroxyhept-6-ynoate (PubChem CID 14740271) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (5R)-5-hydroxyhept-6-ynoate.

Molecular Properties

Compound Nameethyl (5R)-5-hydroxyhept-6-ynoate
PubChem CID14740271
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (5R)-5-hydroxyhept-6-ynoate
SMILESC#C[C@H](O)CCCC(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-8(10)6-5-7-9(11)12-4-2/h1,8,10H,4-7H2,2H3/t8-/m0/s1
InChIKeyBLFAAZZKVRWRJT-QMMMGPOBSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
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 ethyl (5R)-5-hydroxyhept-6-ynoate?
The IUPAC name of ethyl (5R)-5-hydroxyhept-6-ynoate (CID 14740271) is ethyl (5R)-5-hydroxyhept-6-ynoate.
What is the SMILES notation for ethyl (5R)-5-hydroxyhept-6-ynoate?
The canonical SMILES for ethyl (5R)-5-hydroxyhept-6-ynoate is C#C[C@H](O)CCCC(=O)OCC.
What is the InChIKey of ethyl (5R)-5-hydroxyhept-6-ynoate?
The InChIKey is BLFAAZZKVRWRJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-8(10)6-5-7-9(11)12-4-2/h1,8,10H,4-7H2,2H3/t8-/m0/s1.
What are the key properties of ethyl (5R)-5-hydroxyhept-6-ynoate?
ethyl (5R)-5-hydroxyhept-6-ynoate has a molecular weight of 170.21 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-hydroxyhept-6-ynoate is sourced from PubChem (CID 14740271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).