methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate

C21H40O2 — CID 88939387

IUPACmethyl (E)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESCOC(=O)/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C21H40O2/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-21(22)23-6/h16-19H,7-15H2,1-6H3/b20-16+
InChIKeyWISPDDYDWJMVMK-CAPFRKAQSA-N
MW324.55 g/mol
LogP6.54
Rot. Bonds13

About methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate

methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate (PubChem CID 88939387) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3,7,11,15-tetramethylhexadec-2-enoate
PubChem CID88939387
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namemethyl (E)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESCOC(=O)/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C21H40O2/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-21(22)23-6/h16-19H,7-15H2,1-6H3/b20-16+
InChIKeyWISPDDYDWJMVMK-CAPFRKAQSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate?
The IUPAC name of methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate (CID 88939387) is methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate.
What is the SMILES notation for methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate?
The canonical SMILES for methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate is COC(=O)/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate?
The InChIKey is WISPDDYDWJMVMK-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H40O2/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-21(22)23-6/h16-19H,7-15H2,1-6H3/b20-16+.
What are the key properties of methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate?
methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.54, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3,7,11,15-tetramethylhexadec-2-enoate is sourced from PubChem (CID 88939387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).