dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate

C12H18O5 — CID 173208149

IUPACdimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CCCCCO)C(=O)OC
InChIInChI=1S/C12H18O5/c1-16-11(14)10(12(15)17-2)8-6-4-3-5-7-9-13/h10,13H,3,5,7-9H2,1-2H3
InChIKeyAOAREMAREGLKTF-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.50
Rot. Bonds6

About dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate

dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate (PubChem CID 173208149) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate
PubChem CID173208149
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CCCCCO)C(=O)OC
InChIInChI=1S/C12H18O5/c1-16-11(14)10(12(15)17-2)8-6-4-3-5-7-9-13/h10,13H,3,5,7-9H2,1-2H3
InChIKeyAOAREMAREGLKTF-UHFFFAOYSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-hydroxyhept-2-ynyl methyl carbonate
CID 102470077
dimethyl 2-(4-chlorobut-2-ynyl)propanedioate
CID 125471792
dimethyl 2-(6-phenylhex-2-ynyl)propanedioate
CID 162402811
non-2-yne-1,9-diol
CID 10997284
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
undec-5-yn-1-ol
CID 13113234
undec-7-yn-1-ol
CID 10909966
ethyl 2-hydroxydec-4-ynoate
CID 101225070
non-6-yn-1-ol
CID 3017913
heptadec-8-yn-1-ol
CID 10491053

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate (CID 173208149) is dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate is COC(=O)C(CC#CCCCCO)C(=O)OC.
What is the InChIKey of dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate?
The InChIKey is AOAREMAREGLKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-16-11(14)10(12(15)17-2)8-6-4-3-5-7-9-13/h10,13H,3,5,7-9H2,1-2H3.
What are the key properties of dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate?
dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate has a molecular weight of 242.27 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate is sourced from PubChem (CID 173208149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).