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

2-Phenylpropionic acid
CID 10296
Isoamyl phenylacetate
CID 7600
Isobutyl phenylacetate
CID 60998
Octyl phenylacetate
CID 61050
2-Phenylbutyric Acid
CID 7012
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767
Phenylmalonic acid
CID 75791
Tropic acid
CID 10726
Diethyl 2-benzylpropanedioate
CID 69090
Rhodinyl phenylacetate
CID 23623724
alpha-Butylbenzeneacetic acid
CID 32601

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).