ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate

C21H34O4S — CID 173044238

IUPACethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate
SMILESCCCCCCCC=CC=CC=CC=CS(=O)(=O)C(CC)C(=O)OCC
InChIInChI=1S/C21H34O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-26(23,24)20(5-2)21(22)25-6-3/h12-20H,4-11H2,1-3H3
InChIKeyNOHZOWZGIJPWFC-UHFFFAOYSA-N
MW382.57 g/mol
LogP5.29
Rot. Bonds14

About ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate

ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate (PubChem CID 173044238) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate
PubChem CID173044238
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Nameethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate
SMILESCCCCCCCC=CC=CC=CC=CS(=O)(=O)C(CC)C(=O)OCC
InChIInChI=1S/C21H34O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-26(23,24)20(5-2)21(22)25-6-3/h12-20H,4-11H2,1-3H3
InChIKeyNOHZOWZGIJPWFC-UHFFFAOYSA-N
XLogP5.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl octadeca-9,11-dienoate
CID 71333061
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate
CID 170988022
ethyl (E)-tridec-4-enoate
CID 10944557
ethyl octadeca-5,10,12-trienoate
CID 71346061
methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate
CID 87372444
(22E)-heptatetraconta-22,24-diene
CID 56629131
pentadeca-3,5,7-trien-2-one
CID 91106763

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate?
The IUPAC name of ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate (CID 173044238) is ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate.
What is the SMILES notation for ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate?
The canonical SMILES for ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate is CCCCCCCC=CC=CC=CC=CS(=O)(=O)C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate?
The InChIKey is NOHZOWZGIJPWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-26(23,24)20(5-2)21(22)25-6-3/h12-20H,4-11H2,1-3H3.
What are the key properties of ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate?
ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate has a molecular weight of 382.57 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate is sourced from PubChem (CID 173044238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).