methyl (4S)-4-hydroxy-6-methylhept-2-ynoate

C9H14O3 — CID 101477375

IUPACmethyl (4S)-4-hydroxy-6-methylhept-2-ynoate
SMILESCOC(=O)C#C[C@@H](O)CC(C)C
InChIInChI=1S/C9H14O3/c1-7(2)6-8(10)4-5-9(11)12-3/h7-8,10H,6H2,1-3H3/t8-/m1/s1
InChIKeyJIVTZIVGPNGKPW-MRVPVSSYSA-N
MW170.21 g/mol
LogP0.57
Rot. Bonds2

About methyl (4S)-4-hydroxy-6-methylhept-2-ynoate

methyl (4S)-4-hydroxy-6-methylhept-2-ynoate (PubChem CID 101477375) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (4S)-4-hydroxy-6-methylhept-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-hydroxy-6-methylhept-2-ynoate
PubChem CID101477375
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (4S)-4-hydroxy-6-methylhept-2-ynoate
SMILESCOC(=O)C#C[C@@H](O)CC(C)C
InChIInChI=1S/C9H14O3/c1-7(2)6-8(10)4-5-9(11)12-3/h7-8,10H,6H2,1-3H3/t8-/m1/s1
InChIKeyJIVTZIVGPNGKPW-MRVPVSSYSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxypent-2-ynoate
CID 10396859
methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate
CID 102087739
methyl 4,8-dimethylnon-7-en-2-ynoate
CID 121008774
2,7-dimethyloct-3-yne-2,5-diol
CID 102249503
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
CID 25259228
methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate
CID 46887315
methyl 2-methylpropanoate;titanium
CID 174633551
methyl N-(4-methylpentan-2-yl)carbamate
CID 88914319
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
(2S)-2-hydroxy-N-(3-methoxypropyl)-4-methylpentanamide
CID 118216551
(3R)-3,5-dimethylhexan-2-ol;propan-2-one
CID 143641671

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-hydroxy-6-methylhept-2-ynoate?
The IUPAC name of methyl (4S)-4-hydroxy-6-methylhept-2-ynoate (CID 101477375) is methyl (4S)-4-hydroxy-6-methylhept-2-ynoate.
What is the SMILES notation for methyl (4S)-4-hydroxy-6-methylhept-2-ynoate?
The canonical SMILES for methyl (4S)-4-hydroxy-6-methylhept-2-ynoate is COC(=O)C#C[C@@H](O)CC(C)C.
What is the InChIKey of methyl (4S)-4-hydroxy-6-methylhept-2-ynoate?
The InChIKey is JIVTZIVGPNGKPW-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)6-8(10)4-5-9(11)12-3/h7-8,10H,6H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl (4S)-4-hydroxy-6-methylhept-2-ynoate?
methyl (4S)-4-hydroxy-6-methylhept-2-ynoate has a molecular weight of 170.21 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-hydroxy-6-methylhept-2-ynoate is sourced from PubChem (CID 101477375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).