2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate

C43H85O6P — CID 91326910

IUPAC2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate
SMILESCC(=CCOCC(COP(=O)(O)O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C43H85O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h29-30,35-40,43H,11-28,31-34H2,1-10H3,(H2,44,45,46)
InChIKeyONSAOYDDMVNAIP-UHFFFAOYSA-N
MW729.12 g/mol
LogP13.27
Rot. Bonds34

About 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate

2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate (PubChem CID 91326910) has the molecular formula C43H85O6P and a molecular weight of 729.12 g/mol. Its IUPAC name is 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate.

Molecular Properties

Compound Name2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate
PubChem CID91326910
Molecular FormulaC43H85O6P
Molecular Weight729.12 g/mol
Exact Mass728.61
IUPAC Name2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate
SMILESCC(=CCOCC(COP(=O)(O)O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C43H85O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h29-30,35-40,43H,11-28,31-34H2,1-10H3,(H2,44,45,46)
InChIKeyONSAOYDDMVNAIP-UHFFFAOYSA-N
XLogP13.27
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.12
LogP ≤ 513.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phosphono [(Z,7R)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
CID 129412288
[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
CID 175415375
(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
CID 123911046
3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propan-1-amine
CID 154265391
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] dihydrogen phosphate
CID 91819914
trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium
CID 88861900
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
phosphono [(2E)-3,7,11,15-tetramethylhexadeca-2,14-dienyl] hydrogen phosphate
CID 25244233
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
2,3-bis(prop-2-enoxy)propyl dihydrogen phosphate
CID 174891666
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate?
The IUPAC name of 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate (CID 91326910) is 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate.
What is the SMILES notation for 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate?
The canonical SMILES for 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate is CC(=CCOCC(COP(=O)(O)O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate?
The InChIKey is ONSAOYDDMVNAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h29-30,35-40,43H,11-28,31-34H2,1-10H3,(H2,44,45,46).
What are the key properties of 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate?
2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate has a molecular weight of 729.12 g/mol, XLogP of 13.27, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate is sourced from PubChem (CID 91326910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).