2-hept-1-ynyl-2-phenylpropanedioic acid

C16H18O4 — CID 166475605

IUPAC2-hept-1-ynyl-2-phenylpropanedioic acid
SMILESCCCCCC#CC(C(=O)O)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H18O4/c1-2-3-4-5-9-12-16(14(17)18,15(19)20)13-10-7-6-8-11-13/h6-8,10-11H,2-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyISSIOWJYSSHBRC-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.68
Rot. Bonds6

About 2-hept-1-ynyl-2-phenylpropanedioic acid

2-hept-1-ynyl-2-phenylpropanedioic acid (PubChem CID 166475605) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-hept-1-ynyl-2-phenylpropanedioic acid.

Molecular Properties

Compound Name2-hept-1-ynyl-2-phenylpropanedioic acid
PubChem CID166475605
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-hept-1-ynyl-2-phenylpropanedioic acid
SMILESCCCCCC#CC(C(=O)O)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H18O4/c1-2-3-4-5-9-12-16(14(17)18,15(19)20)13-10-7-6-8-11-13/h6-8,10-11H,2-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyISSIOWJYSSHBRC-UHFFFAOYSA-N
XLogP2.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-phenylundec-2-yne-1,1-diol
CID 166475568
5-phenylundec-6-yn-5-ol
CID 172639655
3-methyl-1,3-diphenylnon-4-yn-1-one
CID 102480469
N-(2-methyldodec-3-yn-2-yl)benzamide
CID 570272
methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
CID 53387488
2-nonyl-2-phenylpropanedioic acid
CID 70554602
2-methyl-2-phenyldecanoic acid
CID 154177551
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
2-methyl-2-phenylnonadecanoic acid
CID 140988291
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
tert-butylbenzene;hexane
CID 175254424
carbonic acid;tetradec-7-yne
CID 90353944

Frequently Asked Questions

What is the IUPAC name of 2-hept-1-ynyl-2-phenylpropanedioic acid?
The IUPAC name of 2-hept-1-ynyl-2-phenylpropanedioic acid (CID 166475605) is 2-hept-1-ynyl-2-phenylpropanedioic acid.
What is the SMILES notation for 2-hept-1-ynyl-2-phenylpropanedioic acid?
The canonical SMILES for 2-hept-1-ynyl-2-phenylpropanedioic acid is CCCCCC#CC(C(=O)O)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-hept-1-ynyl-2-phenylpropanedioic acid?
The InChIKey is ISSIOWJYSSHBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-2-3-4-5-9-12-16(14(17)18,15(19)20)13-10-7-6-8-11-13/h6-8,10-11H,2-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-hept-1-ynyl-2-phenylpropanedioic acid?
2-hept-1-ynyl-2-phenylpropanedioic acid has a molecular weight of 274.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-ynyl-2-phenylpropanedioic acid is sourced from PubChem (CID 166475605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).