dimethyl 2-(6-phenylhex-2-ynyl)propanedioate

C17H20O4 — CID 162402811

IUPACdimethyl 2-(6-phenylhex-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CCCCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H20O4/c1-20-16(18)15(17(19)21-2)13-9-4-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12,15H,3,6,10,13H2,1-2H3
InChIKeyUNAAJMBGCGLIDD-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.37
Rot. Bonds6

About dimethyl 2-(6-phenylhex-2-ynyl)propanedioate

dimethyl 2-(6-phenylhex-2-ynyl)propanedioate (PubChem CID 162402811) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl 2-(6-phenylhex-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(6-phenylhex-2-ynyl)propanedioate
PubChem CID162402811
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namedimethyl 2-(6-phenylhex-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CCCCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H20O4/c1-20-16(18)15(17(19)21-2)13-9-4-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12,15H,3,6,10,13H2,1-2H3
InChIKeyUNAAJMBGCGLIDD-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
methyl 3-hydroxy-2-(3-phenylpropylamino)propanoate
CID 15193085
methyl 2-(1-bromoethyl)-5-phenylpentanoate
CID 175234788
methyl 2-[methyl(phenyl)carbamoyl]-5-phenylpentanoate
CID 122388738
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl 2-fluoro-6-phenylhexanoate
CID 46222020
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(6-phenylhex-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(6-phenylhex-2-ynyl)propanedioate (CID 162402811) is dimethyl 2-(6-phenylhex-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(6-phenylhex-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(6-phenylhex-2-ynyl)propanedioate is COC(=O)C(CC#CCCCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(6-phenylhex-2-ynyl)propanedioate?
The InChIKey is UNAAJMBGCGLIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-20-16(18)15(17(19)21-2)13-9-4-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12,15H,3,6,10,13H2,1-2H3.
What are the key properties of dimethyl 2-(6-phenylhex-2-ynyl)propanedioate?
dimethyl 2-(6-phenylhex-2-ynyl)propanedioate has a molecular weight of 288.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(6-phenylhex-2-ynyl)propanedioate is sourced from PubChem (CID 162402811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).