[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate

C43H81O8P — CID 175415375

IUPAC[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESC/C(=C\C(=O)OCC(COP(=O)(O)O)OC(=O)/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C43H81O8P/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-42(44)49-31-41(32-50-52(46,47)48)51-43(45)30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4/h29-30,33-38,41H,11-28,31-32H2,1-10H3,(H2,46,47,48)/b39-29+,40-30+
InChIKeyLKESCWGVMUKOHL-NXRKLTDKSA-N
MW757.09 g/mol
LogP12.32
Rot. Bonds32

About [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate

[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate (PubChem CID 175415375) has the molecular formula C43H81O8P and a molecular weight of 757.09 g/mol. Its IUPAC name is [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate.

Molecular Properties

Compound Name[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
PubChem CID175415375
Molecular FormulaC43H81O8P
Molecular Weight757.09 g/mol
Exact Mass756.57
IUPAC Name[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESC/C(=C\C(=O)OCC(COP(=O)(O)O)OC(=O)/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C43H81O8P/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-42(44)49-31-41(32-50-52(46,47)48)51-43(45)30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4/h29-30,33-38,41H,11-28,31-32H2,1-10H3,(H2,46,47,48)/b39-29+,40-30+
InChIKeyLKESCWGVMUKOHL-NXRKLTDKSA-N
XLogP12.32
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.09
LogP ≤ 512.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174886667
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate
CID 91326910
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
CID 131822456
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
CID 131822459
[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822398
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate
CID 131822365
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
CID 131822367
[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822395
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
CID 131822364
[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate
CID 131822359
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196

Frequently Asked Questions

What is the IUPAC name of [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate?
The IUPAC name of [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate (CID 175415375) is [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate.
What is the SMILES notation for [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate?
The canonical SMILES for [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate is C/C(=C\C(=O)OCC(COP(=O)(O)O)OC(=O)/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate?
The InChIKey is LKESCWGVMUKOHL-NXRKLTDKSA-N. The full InChI is InChI=1S/C43H81O8P/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-42(44)49-31-41(32-50-52(46,47)48)51-43(45)30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4/h29-30,33-38,41H,11-28,31-32H2,1-10H3,(H2,46,47,48)/b39-29+,40-30+.
What are the key properties of [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate?
[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate has a molecular weight of 757.09 g/mol, XLogP of 12.32, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate is sourced from PubChem (CID 175415375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).