ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate

C27H42O2S — CID 67073075

IUPACethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCSC1(C(=O)OCC)CCC1
InChIInChI=1S/C27H42O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-27(23-22-24-27)26(28)29-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-25H2,1-2H3
InChIKeyPDJNBVFLPYRGJI-UHFFFAOYSA-N
MW430.70 g/mol
LogP8.13
Rot. Bonds17

About ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate

ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate (PubChem CID 67073075) has the molecular formula C27H42O2S and a molecular weight of 430.70 g/mol. Its IUPAC name is ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate
PubChem CID67073075
Molecular FormulaC27H42O2S
Molecular Weight430.70 g/mol
Exact Mass430.29
IUPAC Nameethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCSC1(C(=O)OCC)CCC1
InChIInChI=1S/C27H42O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-27(23-22-24-27)26(28)29-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-25H2,1-2H3
InChIKeyPDJNBVFLPYRGJI-UHFFFAOYSA-N
XLogP8.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate (CID 67073075) is ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate is CCC=CCC=CCC=CCC=CCC=CCCCCSC1(C(=O)OCC)CCC1.
What is the InChIKey of ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate?
The InChIKey is PDJNBVFLPYRGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-27(23-22-24-27)26(28)29-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-25H2,1-2H3.
What are the key properties of ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate?
ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate has a molecular weight of 430.70 g/mol, XLogP of 8.13, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 67073075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).