pent-4-ynyl 4-(4-nonoxyphenyl)benzoate

C27H34O3 — CID 101054054

IUPACpent-4-ynyl 4-(4-nonoxyphenyl)benzoate
SMILESC#CCCCOC(=O)c1ccc(-c2ccc(OCCCCCCCCC)cc2)cc1
InChIInChI=1S/C27H34O3/c1-3-5-7-8-9-10-12-21-29-26-19-17-24(18-20-26)23-13-15-25(16-14-23)27(28)30-22-11-6-4-2/h2,13-20H,3,5-12,21-22H2,1H3
InChIKeyDEQBMYBQQFZYNI-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.05
Rot. Bonds14

About pent-4-ynyl 4-(4-nonoxyphenyl)benzoate

pent-4-ynyl 4-(4-nonoxyphenyl)benzoate (PubChem CID 101054054) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is pent-4-ynyl 4-(4-nonoxyphenyl)benzoate.

Molecular Properties

Compound Namepent-4-ynyl 4-(4-nonoxyphenyl)benzoate
PubChem CID101054054
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Namepent-4-ynyl 4-(4-nonoxyphenyl)benzoate
SMILESC#CCCCOC(=O)c1ccc(-c2ccc(OCCCCCCCCC)cc2)cc1
InChIInChI=1S/C27H34O3/c1-3-5-7-8-9-10-12-21-29-26-19-17-24(18-20-26)23-13-15-25(16-14-23)27(28)30-22-11-6-4-2/h2,13-20H,3,5-12,21-22H2,1H3
InChIKeyDEQBMYBQQFZYNI-UHFFFAOYSA-N
XLogP7.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.05
H-Bond Donors ≤ 50
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

hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate
CID 101122641
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
CID 102093369
7-bromoheptyl 4-decoxybenzoate
CID 176548793
octadecyl 4-ethynylbenzoate
CID 101180041
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 4-(4-nonoxyphenyl)benzoate?
The IUPAC name of pent-4-ynyl 4-(4-nonoxyphenyl)benzoate (CID 101054054) is pent-4-ynyl 4-(4-nonoxyphenyl)benzoate.
What is the SMILES notation for pent-4-ynyl 4-(4-nonoxyphenyl)benzoate?
The canonical SMILES for pent-4-ynyl 4-(4-nonoxyphenyl)benzoate is C#CCCCOC(=O)c1ccc(-c2ccc(OCCCCCCCCC)cc2)cc1.
What is the InChIKey of pent-4-ynyl 4-(4-nonoxyphenyl)benzoate?
The InChIKey is DEQBMYBQQFZYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-3-5-7-8-9-10-12-21-29-26-19-17-24(18-20-26)23-13-15-25(16-14-23)27(28)30-22-11-6-4-2/h2,13-20H,3,5-12,21-22H2,1H3.
What are the key properties of pent-4-ynyl 4-(4-nonoxyphenyl)benzoate?
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate has a molecular weight of 406.57 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 4-(4-nonoxyphenyl)benzoate is sourced from PubChem (CID 101054054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).