methyl 4,8,12,16-tetramethylheptadec-3-enoate

C22H42O2 — CID 86672626

IUPACmethyl 4,8,12,16-tetramethylheptadec-3-enoate
SMILESCOC(=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-22(23)24-6/h16,18-20H,7-15,17H2,1-6H3
InChIKeyXHNUIUPCSMBMEA-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.93
Rot. Bonds14

About methyl 4,8,12,16-tetramethylheptadec-3-enoate

methyl 4,8,12,16-tetramethylheptadec-3-enoate (PubChem CID 86672626) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is methyl 4,8,12,16-tetramethylheptadec-3-enoate.

Molecular Properties

Compound Namemethyl 4,8,12,16-tetramethylheptadec-3-enoate
PubChem CID86672626
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namemethyl 4,8,12,16-tetramethylheptadec-3-enoate
SMILESCOC(=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-22(23)24-6/h16,18-20H,7-15,17H2,1-6H3
InChIKeyXHNUIUPCSMBMEA-UHFFFAOYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
CID 88939235
[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
CID 141302471
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
CID 160640482
CID 160640482
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442

Frequently Asked Questions

What is the IUPAC name of methyl 4,8,12,16-tetramethylheptadec-3-enoate?
The IUPAC name of methyl 4,8,12,16-tetramethylheptadec-3-enoate (CID 86672626) is methyl 4,8,12,16-tetramethylheptadec-3-enoate.
What is the SMILES notation for methyl 4,8,12,16-tetramethylheptadec-3-enoate?
The canonical SMILES for methyl 4,8,12,16-tetramethylheptadec-3-enoate is COC(=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of methyl 4,8,12,16-tetramethylheptadec-3-enoate?
The InChIKey is XHNUIUPCSMBMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-22(23)24-6/h16,18-20H,7-15,17H2,1-6H3.
What are the key properties of methyl 4,8,12,16-tetramethylheptadec-3-enoate?
methyl 4,8,12,16-tetramethylheptadec-3-enoate has a molecular weight of 338.58 g/mol, XLogP of 6.93, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8,12,16-tetramethylheptadec-3-enoate is sourced from PubChem (CID 86672626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).