[(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate

C40H69O4P — CID 138753328

IUPAC[(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate
SMILESC=C(C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCC[C@@H](C)CCOP(=O)(O)O
InChIInChI=1S/C40H69O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h40H,1,3-8,10-32H2,2,9H3,(H2,41,42,43)/t40-/m1/s1
InChIKeyCTKMEBTWSXRRSJ-RRHRGVEJSA-N
MW644.96 g/mol
LogP13.23
Rot. Bonds32

About [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate

[(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate (PubChem CID 138753328) has the molecular formula C40H69O4P and a molecular weight of 644.96 g/mol. Its IUPAC name is [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate
PubChem CID138753328
Molecular FormulaC40H69O4P
Molecular Weight644.96 g/mol
Exact Mass644.49
IUPAC Name[(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate
SMILESC=C(C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCC[C@@H](C)CCOP(=O)(O)O
InChIInChI=1S/C40H69O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h40H,1,3-8,10-32H2,2,9H3,(H2,41,42,43)/t40-/m1/s1
InChIKeyCTKMEBTWSXRRSJ-RRHRGVEJSA-N
XLogP13.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.96
LogP ≤ 513.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate?
The IUPAC name of [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate (CID 138753328) is [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate.
What is the SMILES notation for [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate?
The canonical SMILES for [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate is C=C(C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCC[C@@H](C)CCOP(=O)(O)O.
What is the InChIKey of [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate?
The InChIKey is CTKMEBTWSXRRSJ-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H69O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h40H,1,3-8,10-32H2,2,9H3,(H2,41,42,43)/t40-/m1/s1.
What are the key properties of [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate?
[(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate has a molecular weight of 644.96 g/mol, XLogP of 13.23, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate is sourced from PubChem (CID 138753328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).