dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate

C12H18O4 — CID 163588468

IUPACdimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
SMILESCOC(=O)[C@@H](C)CC#CC[C@H](C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-9(11(13)15-3)7-5-6-8-10(2)12(14)16-4/h9-10H,7-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyWCLMBNVCBZHNKC-UWVGGRQHSA-N
MW226.27 g/mol
LogP1.39
Rot. Bonds4

About dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate

dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate (PubChem CID 163588468) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate.

Molecular Properties

Compound Namedimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
PubChem CID163588468
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
SMILESCOC(=O)[C@@H](C)CC#CC[C@H](C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-9(11(13)15-3)7-5-6-8-10(2)12(14)16-4/h9-10H,7-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyWCLMBNVCBZHNKC-UWVGGRQHSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 92939013
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CID 51704146
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 3-(ethylamino)-2-methylpropanoate
CID 3889298
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
zinc methyl (2R)-3-bromo-2-methylpropanoate
CID 175736425
methyl (2S)-3-bromo-2-methylpropanoate;zinc
CID 158954995
dimethyl 2-(4-chlorobut-2-ynyl)propanedioate
CID 125471792
methyl 2-methyloct-6-ynoate
CID 102118297
methyl 3-(2-hydroxyethylamino)-2-methylpropanoate
CID 43398406
methyl 4-iodo-2-methylbutanoate
CID 71420285

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate?
The IUPAC name of dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate (CID 163588468) is dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate.
What is the SMILES notation for dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate?
The canonical SMILES for dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate is COC(=O)[C@@H](C)CC#CC[C@H](C)C(=O)OC.
What is the InChIKey of dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate?
The InChIKey is WCLMBNVCBZHNKC-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(11(13)15-3)7-5-6-8-10(2)12(14)16-4/h9-10H,7-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate?
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate has a molecular weight of 226.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate is sourced from PubChem (CID 163588468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).