2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate

C15H32O7P2 — CID 141418808

IUPAC2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate
SMILESC=C(C)CC(CCCCCCCCCC)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H32O7P2/c1-4-5-6-7-8-9-10-11-12-15(13-14(2)3)21-24(19,20)22-23(16,17)18/h15H,2,4-13H2,1,3H3,(H,19,20)(H2,16,17,18)
InChIKeyFBRRUDUCVXTRAS-UHFFFAOYSA-N
MW386.36 g/mol
LogP5.08
Rot. Bonds15

About 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate

2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate (PubChem CID 141418808) has the molecular formula C15H32O7P2 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate
PubChem CID141418808
Molecular FormulaC15H32O7P2
Molecular Weight386.36 g/mol
Exact Mass386.16
IUPAC Name2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate
SMILESC=C(C)CC(CCCCCCCCCC)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H32O7P2/c1-4-5-6-7-8-9-10-11-12-15(13-14(2)3)21-24(19,20)22-23(16,17)18/h15H,2,4-13H2,1,3H3,(H,19,20)(H2,16,17,18)
InChIKeyFBRRUDUCVXTRAS-UHFFFAOYSA-N
XLogP5.08
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 55.08
H-Bond Donors ≤ 53
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

3-Methylidenehexyl phosphono hydrogen phosphate
CID 11277325
3-Methylideneheptyl phosphono hydrogen phosphate
CID 44319626
(15-Methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate
CID 24916753
Hexadec-1-en-4-yl dihydrogen phosphate
CID 53851279
Undeca-1,10-dien-4-yl dihydrogen phosphate
CID 88119223
Decyl 3-methylbut-3-enyl phosphono phosphate
CID 141352660
3-Methylbut-3-enyl phosphono undecyl phosphate
CID 175427216
Dodec-1-en-2-yl diethyl phosphate
CID 10958186
[3-Methylideneheptoxy(oxido)phosphoryl] phosphate
CID 44319625
3-Methylideneoctyl phosphono hydrogen phosphate
CID 101161480
Dimethyl (2-methylidenecyclooctyl) phosphate
CID 102091122

Frequently Asked Questions

What is the IUPAC name of 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate?
The IUPAC name of 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate (CID 141418808) is 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate.
What is the SMILES notation for 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate?
The canonical SMILES for 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate is C=C(C)CC(CCCCCCCCCC)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate?
The InChIKey is FBRRUDUCVXTRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O7P2/c1-4-5-6-7-8-9-10-11-12-15(13-14(2)3)21-24(19,20)22-23(16,17)18/h15H,2,4-13H2,1,3H3,(H,19,20)(H2,16,17,18).
What are the key properties of 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate?
2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate has a molecular weight of 386.36 g/mol, XLogP of 5.08, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyltetradec-1-en-4-yl phosphono hydrogen phosphate is sourced from PubChem (CID 141418808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).