ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

C22H36O2 — CID 550099

IUPACethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C22H36O2/c1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11,13,15,17H,7-10,12,14,16H2,1-6H3
InChIKeyBFYVSGCRUDETNO-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.70
Rot. Bonds11

About ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate (PubChem CID 550099) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate.

Molecular Properties

Compound Nameethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
PubChem CID550099
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Nameethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C22H36O2/c1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11,13,15,17H,7-10,12,14,16H2,1-6H3
InChIKeyBFYVSGCRUDETNO-UHFFFAOYSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
The IUPAC name of ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate (CID 550099) is ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate.
What is the SMILES notation for ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
The canonical SMILES for ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate is CCOC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
The InChIKey is BFYVSGCRUDETNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11,13,15,17H,7-10,12,14,16H2,1-6H3.
What are the key properties of ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate has a molecular weight of 332.53 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate is sourced from PubChem (CID 550099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).