1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol

C50H99Cl2O7P — CID 159053056

IUPAC1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol
SMILESC=CCCCCOC(CO)COCCCCCCCCCCCCCCCC.C=CCCCCOC(COCCCCCCCCCCCCCCCC)COP(=O)(Cl)Cl
InChIInChI=1S/C25H49Cl2O4P.C25H50O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-29-23-25(24-31-32(26,27)28)30-22-20-8-6-4-2;1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-27-24-25(23-26)28-22-20-8-6-4-2/h4,25H,2-3,5-24H2,1H3;4,25-26H,2-3,5-24H2,1H3
InChIKeyJXNCAMYXANGQSM-UHFFFAOYSA-N
MW914.21 g/mol
LogP17.05
Rot. Bonds50

About 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol

1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol (PubChem CID 159053056) has the molecular formula C50H99Cl2O7P and a molecular weight of 914.21 g/mol. Its IUPAC name is 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol.

Molecular Properties

Compound Name1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol
PubChem CID159053056
Molecular FormulaC50H99Cl2O7P
Molecular Weight914.21 g/mol
Exact Mass912.65
IUPAC Name1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol
SMILESC=CCCCCOC(CO)COCCCCCCCCCCCCCCCC.C=CCCCCOC(COCCCCCCCCCCCCCCCC)COP(=O)(Cl)Cl
InChIInChI=1S/C25H49Cl2O4P.C25H50O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-29-23-25(24-31-32(26,27)28)30-22-20-8-6-4-2;1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-27-24-25(23-26)28-22-20-8-6-4-2/h4,25H,2-3,5-24H2,1H3;4,25-26H,2-3,5-24H2,1H3
InChIKeyJXNCAMYXANGQSM-UHFFFAOYSA-N
XLogP17.05
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.21
LogP ≤ 517.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane
CID 174471025
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
(3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate
CID 59622502
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
[(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate
CID 140576378

Frequently Asked Questions

What is the IUPAC name of 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol?
The IUPAC name of 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol (CID 159053056) is 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol.
What is the SMILES notation for 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol?
The canonical SMILES for 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol is C=CCCCCOC(CO)COCCCCCCCCCCCCCCCC.C=CCCCCOC(COCCCCCCCCCCCCCCCC)COP(=O)(Cl)Cl.
What is the InChIKey of 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol?
The InChIKey is JXNCAMYXANGQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49Cl2O4P.C25H50O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-29-23-25(24-31-32(26,27)28)30-22-20-8-6-4-2;1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-27-24-25(23-26)28-22-20-8-6-4-2/h4,25H,2-3,5-24H2,1H3;4,25-26H,2-3,5-24H2,1H3.
What are the key properties of 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol?
1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol has a molecular weight of 914.21 g/mol, XLogP of 17.05, 50 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol is sourced from PubChem (CID 159053056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).