6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate

C30H38O5 — CID 101122641

IUPAC6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate
SMILESCC#CC(=O)OCCCCCCOC(=O)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C30H38O5/c1-3-5-6-7-10-22-33-28-20-18-26(19-21-28)25-14-16-27(17-15-25)30(32)35-24-12-9-8-11-23-34-29(31)13-4-2/h14-21H,3,5-12,22-24H2,1-2H3
InChIKeyNBKSKLDTODKIOH-UHFFFAOYSA-N
MW478.63 g/mol
LogP6.99
Rot. Bonds16

About 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate

6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate (PubChem CID 101122641) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate
PubChem CID101122641
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate
SMILESCC#CC(=O)OCCCCCCOC(=O)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C30H38O5/c1-3-5-6-7-10-22-33-28-20-18-26(19-21-28)25-14-16-27(17-15-25)30(32)35-24-12-9-8-11-23-34-29(31)13-4-2/h14-21H,3,5-12,22-24H2,1-2H3
InChIKeyNBKSKLDTODKIOH-UHFFFAOYSA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', '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
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054
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
2-methoxyethyl 4-decoxybenzoate
CID 54021370
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate?
The IUPAC name of 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate (CID 101122641) is 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate.
What is the SMILES notation for 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate?
The canonical SMILES for 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate is CC#CC(=O)OCCCCCCOC(=O)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate?
The InChIKey is NBKSKLDTODKIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O5/c1-3-5-6-7-10-22-33-28-20-18-26(19-21-28)25-14-16-27(17-15-25)30(32)35-24-12-9-8-11-23-34-29(31)13-4-2/h14-21H,3,5-12,22-24H2,1-2H3.
What are the key properties of 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate?
6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate has a molecular weight of 478.63 g/mol, XLogP of 6.99, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate is sourced from PubChem (CID 101122641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).