ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate

C18H41O10P — CID 175196460

IUPACethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)O.OC(O)(O)C(O)(O)O
InChIInChI=1S/C16H35O4P.C2H6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;3-1(4,5)2(6,7)8/h2-16H2,1H3,(H2,17,18,19);3-8H
InChIKeyODXMVDXTULRGIW-UHFFFAOYSA-N
MW448.49 g/mol
LogP1.82
Rot. Bonds17

About ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate

ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate (PubChem CID 175196460) has the molecular formula C18H41O10P and a molecular weight of 448.49 g/mol. Its IUPAC name is ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate.

Molecular Properties

Compound Nameethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate
PubChem CID175196460
Molecular FormulaC18H41O10P
Molecular Weight448.49 g/mol
Exact Mass448.24
IUPAC Nameethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)O.OC(O)(O)C(O)(O)O
InChIInChI=1S/C16H35O4P.C2H6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;3-1(4,5)2(6,7)8/h2-16H2,1H3,(H2,17,18,19);3-8H
InChIKeyODXMVDXTULRGIW-UHFFFAOYSA-N
XLogP1.82
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 51.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170842594
CID 170842594
azane;octadecyl dihydrogen phosphate
CID 87905459
CID 170843971
CID 170843971
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CID 173322009
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Frequently Asked Questions

What is the IUPAC name of ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate?
The IUPAC name of ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate (CID 175196460) is ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate.
What is the SMILES notation for ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate?
The canonical SMILES for ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)O.OC(O)(O)C(O)(O)O.
What is the InChIKey of ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate?
The InChIKey is ODXMVDXTULRGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C2H6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;3-1(4,5)2(6,7)8/h2-16H2,1H3,(H2,17,18,19);3-8H.
What are the key properties of ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate?
ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate has a molecular weight of 448.49 g/mol, XLogP of 1.82, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate is sourced from PubChem (CID 175196460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).