(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid

C9H14O3 — CID 11789635

IUPAC(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
SMILESC#CCCC[C@@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C9H14O3/c1-3-4-5-6-8(10)7(2)9(11)12/h1,7-8,10H,4-6H2,2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyKCPJGPVIEUCSOK-JGVFFNPUSA-N
MW170.21 g/mol
LogP0.87
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid

(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid (PubChem CID 11789635) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
PubChem CID11789635
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
SMILESC#CCCC[C@@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C9H14O3/c1-3-4-5-6-8(10)7(2)9(11)12/h1,7-8,10H,4-6H2,2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyKCPJGPVIEUCSOK-JGVFFNPUSA-N
XLogP0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid (CID 11789635) is (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid is C#CCCC[C@@H](O)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid?
The InChIKey is KCPJGPVIEUCSOK-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-6-8(10)7(2)9(11)12/h1,7-8,10H,4-6H2,2H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid?
(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid has a molecular weight of 170.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid is sourced from PubChem (CID 11789635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).