methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate

C11H16O3 — CID 71411900

IUPACmethyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate
SMILESC#CC(C)(C)[C@@H](C=O)CCC(=O)OC
InChIInChI=1S/C11H16O3/c1-5-11(2,3)9(8-12)6-7-10(13)14-4/h1,8-9H,6-7H2,2-4H3/t9-/m1/s1
InChIKeyKATDOEQHNDOGTH-SECBINFHSA-N
MW196.25 g/mol
LogP1.41
Rot. Bonds5

About methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate

methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate (PubChem CID 71411900) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate
PubChem CID71411900
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate
SMILESC#CC(C)(C)[C@@H](C=O)CCC(=O)OC
InChIInChI=1S/C11H16O3/c1-5-11(2,3)9(8-12)6-7-10(13)14-4/h1,8-9H,6-7H2,2-4H3/t9-/m1/s1
InChIKeyKATDOEQHNDOGTH-SECBINFHSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-formylhexanoate
CID 12728710
methyl (4R)-4-aminohex-5-ynoate
CID 88718815
methyl 4,4-dicyanobutanoate
CID 14027172
methyl 4-chloro-3-formyl-4-methylpentanoate
CID 13251516
methyl 4-cyano-4-hydroxybutanoate
CID 59528037
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-amino-5-formyloxypentanoate
CID 58299455
methyl 4-methyl-6-oxohexanoate
CID 24976623
methyl 6-methyl-7-oxoheptanoate
CID 19897350
methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate
CID 10241957
methyl 5-amino-6-oxohexanoate
CID 78438770
methyl 4-cyanohexanoate
CID 13096120

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate?
The IUPAC name of methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate (CID 71411900) is methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate.
What is the SMILES notation for methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate?
The canonical SMILES for methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate is C#CC(C)(C)[C@@H](C=O)CCC(=O)OC.
What is the InChIKey of methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate?
The InChIKey is KATDOEQHNDOGTH-SECBINFHSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-11(2,3)9(8-12)6-7-10(13)14-4/h1,8-9H,6-7H2,2-4H3/t9-/m1/s1.
What are the key properties of methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate?
methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate has a molecular weight of 196.25 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate is sourced from PubChem (CID 71411900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).