heptyl 4-ethynylbenzoate

C16H20O2 — CID 118588387

IUPACheptyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCC)cc1
InChIInChI=1S/C16H20O2/c1-3-5-6-7-8-13-18-16(17)15-11-9-14(4-2)10-12-15/h2,9-12H,3,5-8,13H2,1H3
InChIKeyYQBXGPDPNJKUBT-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.80
Rot. Bonds7

About heptyl 4-ethynylbenzoate

heptyl 4-ethynylbenzoate (PubChem CID 118588387) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is heptyl 4-ethynylbenzoate.

Molecular Properties

Compound Nameheptyl 4-ethynylbenzoate
PubChem CID118588387
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Nameheptyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCC)cc1
InChIInChI=1S/C16H20O2/c1-3-5-6-7-8-13-18-16(17)15-11-9-14(4-2)10-12-15/h2,9-12H,3,5-8,13H2,1H3
InChIKeyYQBXGPDPNJKUBT-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.80
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

octadecyl 4-ethynylbenzoate
CID 101180041
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
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
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 heptyl 4-ethynylbenzoate?
The IUPAC name of heptyl 4-ethynylbenzoate (CID 118588387) is heptyl 4-ethynylbenzoate.
What is the SMILES notation for heptyl 4-ethynylbenzoate?
The canonical SMILES for heptyl 4-ethynylbenzoate is C#Cc1ccc(C(=O)OCCCCCCC)cc1.
What is the InChIKey of heptyl 4-ethynylbenzoate?
The InChIKey is YQBXGPDPNJKUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-5-6-7-8-13-18-16(17)15-11-9-14(4-2)10-12-15/h2,9-12H,3,5-8,13H2,1H3.
What are the key properties of heptyl 4-ethynylbenzoate?
heptyl 4-ethynylbenzoate has a molecular weight of 244.33 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-ethynylbenzoate is sourced from PubChem (CID 118588387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).