bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate

C50H94O4 — CID 173326109

IUPACbis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
SMILESCC(=CCOC(=O)CCCCCCCCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C50H94O4/c1-41(2)23-17-25-43(5)27-19-29-45(7)31-21-33-47(9)37-39-53-49(51)35-15-13-11-12-14-16-36-50(52)54-40-38-48(10)34-22-32-46(8)30-20-28-44(6)26-18-24-42(3)4/h37-38,41-46H,11-36,39-40H2,1-10H3/t43-,44-,45-,46-/m1/s1
InChIKeyRQBIUJINMQQZNL-AXRJLGSNSA-N
MW759.30 g/mol
LogP15.96
Rot. Bonds37

About bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate

bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate (PubChem CID 173326109) has the molecular formula C50H94O4 and a molecular weight of 759.30 g/mol. Its IUPAC name is bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate.

Molecular Properties

Compound Namebis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
PubChem CID173326109
Molecular FormulaC50H94O4
Molecular Weight759.30 g/mol
Exact Mass758.72
IUPAC Namebis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
SMILESCC(=CCOC(=O)CCCCCCCCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C50H94O4/c1-41(2)23-17-25-43(5)27-19-29-45(7)31-21-33-47(9)37-39-53-49(51)35-15-13-11-12-14-16-36-50(52)54-40-38-48(10)34-22-32-46(8)30-20-28-44(6)26-18-24-42(3)4/h37-38,41-46H,11-36,39-40H2,1-10H3/t43-,44-,45-,46-/m1/s1
InChIKeyRQBIUJINMQQZNL-AXRJLGSNSA-N
XLogP15.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.30
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 20833825
[(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
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375
4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate
CID 162364376
[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate
CID 134827986
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 172651884
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
CID 160640482
CID 160640482

Frequently Asked Questions

What is the IUPAC name of bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate?
The IUPAC name of bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate (CID 173326109) is bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate.
What is the SMILES notation for bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate?
The canonical SMILES for bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate is CC(=CCOC(=O)CCCCCCCCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate?
The InChIKey is RQBIUJINMQQZNL-AXRJLGSNSA-N. The full InChI is InChI=1S/C50H94O4/c1-41(2)23-17-25-43(5)27-19-29-45(7)31-21-33-47(9)37-39-53-49(51)35-15-13-11-12-14-16-36-50(52)54-40-38-48(10)34-22-32-46(8)30-20-28-44(6)26-18-24-42(3)4/h37-38,41-46H,11-36,39-40H2,1-10H3/t43-,44-,45-,46-/m1/s1.
What are the key properties of bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate?
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate has a molecular weight of 759.30 g/mol, XLogP of 15.96, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate is sourced from PubChem (CID 173326109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).