octadecyl 4-ethynylbenzoate

C27H42O2 — CID 101180041

IUPACoctadecyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C27H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-27(28)26-22-20-25(4-2)21-23-26/h2,20-23H,3,5-19,24H2,1H3
InChIKeyBBVFMVGFCVASIQ-UHFFFAOYSA-N
MW398.63 g/mol
LogP8.09
Rot. Bonds18

About octadecyl 4-ethynylbenzoate

octadecyl 4-ethynylbenzoate (PubChem CID 101180041) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is octadecyl 4-ethynylbenzoate.

Molecular Properties

Compound Nameoctadecyl 4-ethynylbenzoate
PubChem CID101180041
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Nameoctadecyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C27H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-27(28)26-22-20-25(4-2)21-23-26/h2,20-23H,3,5-19,24H2,1H3
InChIKeyBBVFMVGFCVASIQ-UHFFFAOYSA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

heptyl 4-ethynylbenzoate
CID 118588387
butyl 4-ethynylbenzoate
CID 57247768
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
pentyl 4-cyanobenzoate
CID 531615
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
triacontyl 4-methylbenzoate
CID 151561667
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
tetradecyl 4-aminobenzoate
CID 66970570
hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 102247049
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-ethynylbenzoate?
The IUPAC name of octadecyl 4-ethynylbenzoate (CID 101180041) is octadecyl 4-ethynylbenzoate.
What is the SMILES notation for octadecyl 4-ethynylbenzoate?
The canonical SMILES for octadecyl 4-ethynylbenzoate is C#Cc1ccc(C(=O)OCCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of octadecyl 4-ethynylbenzoate?
The InChIKey is BBVFMVGFCVASIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-27(28)26-22-20-25(4-2)21-23-26/h2,20-23H,3,5-19,24H2,1H3.
What are the key properties of octadecyl 4-ethynylbenzoate?
octadecyl 4-ethynylbenzoate has a molecular weight of 398.63 g/mol, XLogP of 8.09, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-ethynylbenzoate is sourced from PubChem (CID 101180041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).