3-octadec-6-ynoyloxy-2-phenylpropanoic acid

C27H40O4 — CID 168994956

IUPAC3-octadec-6-ynoyloxy-2-phenylpropanoic acid
SMILESCCCCCCCCCCCC#CCCCCC(=O)OCC(C(=O)O)c1ccccc1
InChIInChI=1S/C27H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-23-25(27(29)30)24-20-17-16-18-21-24/h16-18,20-21,25H,2-11,14-15,19,22-23H2,1H3,(H,29,30)
InChIKeyDJGBPUJWSLASON-UHFFFAOYSA-N
MW428.61 g/mol
LogP6.88
Rot. Bonds17

About 3-octadec-6-ynoyloxy-2-phenylpropanoic acid

3-octadec-6-ynoyloxy-2-phenylpropanoic acid (PubChem CID 168994956) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 3-octadec-6-ynoyloxy-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-octadec-6-ynoyloxy-2-phenylpropanoic acid
PubChem CID168994956
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name3-octadec-6-ynoyloxy-2-phenylpropanoic acid
SMILESCCCCCCCCCCCC#CCCCCC(=O)OCC(C(=O)O)c1ccccc1
InChIInChI=1S/C27H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-23-25(27(29)30)24-20-17-16-18-21-24/h16-18,20-21,25H,2-11,14-15,19,22-23H2,1H3,(H,29,30)
InChIKeyDJGBPUJWSLASON-UHFFFAOYSA-N
XLogP6.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine
CID 168994933
bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid
CID 168994968
3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994934
3-decanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994981
bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid
CID 168995015
8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid
CID 168994946
3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid
CID 168994914
2-phenylbutyl pentanoate
CID 101292556
2-phenoxypropyl octanoate
CID 73080448
benzhydryl hexacosanoate
CID 23119643
2-phenylpentyl pentanoate
CID 101292559
phenacyl tetradecanoate
CID 15920280

Frequently Asked Questions

What is the IUPAC name of 3-octadec-6-ynoyloxy-2-phenylpropanoic acid?
The IUPAC name of 3-octadec-6-ynoyloxy-2-phenylpropanoic acid (CID 168994956) is 3-octadec-6-ynoyloxy-2-phenylpropanoic acid.
What is the SMILES notation for 3-octadec-6-ynoyloxy-2-phenylpropanoic acid?
The canonical SMILES for 3-octadec-6-ynoyloxy-2-phenylpropanoic acid is CCCCCCCCCCCC#CCCCCC(=O)OCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-octadec-6-ynoyloxy-2-phenylpropanoic acid?
The InChIKey is DJGBPUJWSLASON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-23-25(27(29)30)24-20-17-16-18-21-24/h16-18,20-21,25H,2-11,14-15,19,22-23H2,1H3,(H,29,30).
What are the key properties of 3-octadec-6-ynoyloxy-2-phenylpropanoic acid?
3-octadec-6-ynoyloxy-2-phenylpropanoic acid has a molecular weight of 428.61 g/mol, XLogP of 6.88, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-6-ynoyloxy-2-phenylpropanoic acid is sourced from PubChem (CID 168994956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).