methyl (E)-3,7,10,11-tetramethyldodec-2-enoate

C17H31O2+ — CID 134971496

IUPACmethyl (E)-3,7,10,11-tetramethyldodec-2-enoate
SMILESCOC(=O)/C=C(\C)CCCC(C)CCC(C)[C+](C)C
InChIInChI=1S/C17H31O2/c1-13(2)16(5)11-10-14(3)8-7-9-15(4)12-17(18)19-6/h12,14,16H,7-11H2,1-6H3/q+1/b15-12+
InChIKeyWSYIWAOASXHPOP-NTCAYCPXSA-N
MW267.43 g/mol
LogP4.94
Rot. Bonds9

About methyl (E)-3,7,10,11-tetramethyldodec-2-enoate

methyl (E)-3,7,10,11-tetramethyldodec-2-enoate (PubChem CID 134971496) has the molecular formula C17H31O2+ and a molecular weight of 267.43 g/mol. Its IUPAC name is methyl (E)-3,7,10,11-tetramethyldodec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3,7,10,11-tetramethyldodec-2-enoate
PubChem CID134971496
Molecular FormulaC17H31O2+
Molecular Weight267.43 g/mol
Exact Mass267.23
IUPAC Namemethyl (E)-3,7,10,11-tetramethyldodec-2-enoate
SMILESCOC(=O)/C=C(\C)CCCC(C)CCC(C)[C+](C)C
InChIInChI=1S/C17H31O2/c1-13(2)16(5)11-10-14(3)8-7-9-15(4)12-17(18)19-6/h12,14,16H,7-11H2,1-6H3/q+1/b15-12+
InChIKeyWSYIWAOASXHPOP-NTCAYCPXSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3,7,10,11-tetramethyldodec-2-enoate?
The IUPAC name of methyl (E)-3,7,10,11-tetramethyldodec-2-enoate (CID 134971496) is methyl (E)-3,7,10,11-tetramethyldodec-2-enoate.
What is the SMILES notation for methyl (E)-3,7,10,11-tetramethyldodec-2-enoate?
The canonical SMILES for methyl (E)-3,7,10,11-tetramethyldodec-2-enoate is COC(=O)/C=C(\C)CCCC(C)CCC(C)[C+](C)C.
What is the InChIKey of methyl (E)-3,7,10,11-tetramethyldodec-2-enoate?
The InChIKey is WSYIWAOASXHPOP-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H31O2/c1-13(2)16(5)11-10-14(3)8-7-9-15(4)12-17(18)19-6/h12,14,16H,7-11H2,1-6H3/q+1/b15-12+.
What are the key properties of methyl (E)-3,7,10,11-tetramethyldodec-2-enoate?
methyl (E)-3,7,10,11-tetramethyldodec-2-enoate has a molecular weight of 267.43 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3,7,10,11-tetramethyldodec-2-enoate is sourced from PubChem (CID 134971496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).