hex-5-ynyl 4-(4-heptoxyphenyl)benzoate

C26H32O3 — CID 100939053

IUPAChex-5-ynyl 4-(4-heptoxyphenyl)benzoate
SMILESC#CCCCCOC(=O)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C26H32O3/c1-3-5-7-9-11-20-28-25-18-16-23(17-19-25)22-12-14-24(15-13-22)26(27)29-21-10-8-6-4-2/h2,12-19H,3,5-11,20-21H2,1H3
InChIKeyYJMSENCIQVZMOY-UHFFFAOYSA-N
MW392.54 g/mol
LogP6.66
Rot. Bonds13

About hex-5-ynyl 4-(4-heptoxyphenyl)benzoate

hex-5-ynyl 4-(4-heptoxyphenyl)benzoate (PubChem CID 100939053) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is hex-5-ynyl 4-(4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Namehex-5-ynyl 4-(4-heptoxyphenyl)benzoate
PubChem CID100939053
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Namehex-5-ynyl 4-(4-heptoxyphenyl)benzoate
SMILESC#CCCCCOC(=O)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C26H32O3/c1-3-5-7-9-11-20-28-25-18-16-23(17-19-25)22-12-14-24(15-13-22)26(27)29-21-10-8-6-4-2/h2,12-19H,3,5-11,20-21H2,1H3
InChIKeyYJMSENCIQVZMOY-UHFFFAOYSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.66
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

pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
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
7-bromoheptyl 4-decoxybenzoate
CID 176548793
12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19940093
2-methoxyethyl 4-decoxybenzoate
CID 54021370
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of hex-5-ynyl 4-(4-heptoxyphenyl)benzoate?
The IUPAC name of hex-5-ynyl 4-(4-heptoxyphenyl)benzoate (CID 100939053) is hex-5-ynyl 4-(4-heptoxyphenyl)benzoate.
What is the SMILES notation for hex-5-ynyl 4-(4-heptoxyphenyl)benzoate?
The canonical SMILES for hex-5-ynyl 4-(4-heptoxyphenyl)benzoate is C#CCCCCOC(=O)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of hex-5-ynyl 4-(4-heptoxyphenyl)benzoate?
The InChIKey is YJMSENCIQVZMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3/c1-3-5-7-9-11-20-28-25-18-16-23(17-19-25)22-12-14-24(15-13-22)26(27)29-21-10-8-6-4-2/h2,12-19H,3,5-11,20-21H2,1H3.
What are the key properties of hex-5-ynyl 4-(4-heptoxyphenyl)benzoate?
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate has a molecular weight of 392.54 g/mol, XLogP of 6.66, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynyl 4-(4-heptoxyphenyl)benzoate is sourced from PubChem (CID 100939053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).