ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate

C27H42O2S — CID 58381685

IUPACethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC1(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/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyPDJNBVFLPYRGJI-AAQCHOMXSA-N
MW430.70 g/mol
LogP8.13
Rot. Bonds17

About ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate

ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate (PubChem CID 58381685) has the molecular formula C27H42O2S and a molecular weight of 430.70 g/mol. Its IUPAC name is ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate
PubChem CID58381685
Molecular FormulaC27H42O2S
Molecular Weight430.70 g/mol
Exact Mass430.29
IUPAC Nameethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC1(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/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyPDJNBVFLPYRGJI-AAQCHOMXSA-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'}

Analyze ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate (CID 58381685) is ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC1(C(=O)OCC)CCC1.
What is the InChIKey of ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate?
The InChIKey is PDJNBVFLPYRGJI-AAQCHOMXSA-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/b6-5-,9-8-,12-11-,15-14-,18-17-.
What are the key properties of ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate?
ethyl 1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 58381685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).