2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate

C29H53O4P — CID 174714902

IUPAC2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate
SMILESC=CCC(CCCCCC)CCC(CC=C)CCC(CC=C)CCC(CC=C)COP(=O)(O)O
InChIInChI=1S/C29H53O4P/c1-6-11-12-13-18-26(14-7-2)19-20-27(15-8-3)21-22-28(16-9-4)23-24-29(17-10-5)25-33-34(30,31)32/h7-10,26-29H,2-6,11-25H2,1H3,(H2,30,31,32)
InChIKeyBOBVNQAPNHEGON-UHFFFAOYSA-N
MW496.71 g/mol
LogP9.18
Rot. Bonds25

About 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate

2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate (PubChem CID 174714902) has the molecular formula C29H53O4P and a molecular weight of 496.71 g/mol. Its IUPAC name is 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate.

Molecular Properties

Compound Name2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate
PubChem CID174714902
Molecular FormulaC29H53O4P
Molecular Weight496.71 g/mol
Exact Mass496.37
IUPAC Name2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate
SMILESC=CCC(CCCCCC)CCC(CC=C)CCC(CC=C)CCC(CC=C)COP(=O)(O)O
InChIInChI=1S/C29H53O4P/c1-6-11-12-13-18-26(14-7-2)19-20-27(15-8-3)21-22-28(16-9-4)23-24-29(17-10-5)25-33-34(30,31)32/h7-10,26-29H,2-6,11-25H2,1H3,(H2,30,31,32)
InChIKeyBOBVNQAPNHEGON-UHFFFAOYSA-N
XLogP9.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.71
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

sodium [3-[(E)-heptadec-8-enyl]cyclopentyl]methyl hydrogen phosphate
CID 44457801
[(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate
CID 138753328
[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
CID 156595820
phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate
CID 51351829
[(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate
CID 154815625
[(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate
CID 171666132
[(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate
CID 6450430
[3-[(E)-heptadec-8-enyl]cyclopentyl]methyl dihydrogen phosphate
CID 44457802
2-Methoxy-4-non-1-en-3-yl-6-undecyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 75986753
Archaeal dolichyl phosphate
CID 121225196
(2S,4S,6S)-2-methoxy-4-[(3S)-non-1-en-3-yl]-6-undecyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 53240248
2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate
CID 20841425

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate?
The IUPAC name of 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate (CID 174714902) is 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate.
What is the SMILES notation for 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate?
The canonical SMILES for 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate is C=CCC(CCCCCC)CCC(CC=C)CCC(CC=C)CCC(CC=C)COP(=O)(O)O.
What is the InChIKey of 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate?
The InChIKey is BOBVNQAPNHEGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53O4P/c1-6-11-12-13-18-26(14-7-2)19-20-27(15-8-3)21-22-28(16-9-4)23-24-29(17-10-5)25-33-34(30,31)32/h7-10,26-29H,2-6,11-25H2,1H3,(H2,30,31,32).
What are the key properties of 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate?
2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate has a molecular weight of 496.71 g/mol, XLogP of 9.18, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate is sourced from PubChem (CID 174714902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).