1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride

C25H53Cl2O7P — CID 173048123

IUPAC1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)C(O)CCO.Cl.Cl.O=P(O)(O)O
InChIInChI=1S/C25H48O3.2ClH.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25(28)22-23-26;;;1-5(2,3)4/h9-10,25-26,28H,2-8,11-23H2,1H3;2*1H;(H3,1,2,3,4)
InChIKeyLWSVKHLZBBWHKO-UHFFFAOYSA-N
MW567.57 g/mol
LogP6.81
Rot. Bonds22

About 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride

1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride (PubChem CID 173048123) has the molecular formula C25H53Cl2O7P and a molecular weight of 567.57 g/mol. Its IUPAC name is 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride.

Molecular Properties

Compound Name1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride
PubChem CID173048123
Molecular FormulaC25H53Cl2O7P
Molecular Weight567.57 g/mol
Exact Mass566.29
IUPAC Name1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)C(O)CCO.Cl.Cl.O=P(O)(O)O
InChIInChI=1S/C25H48O3.2ClH.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25(28)22-23-26;;;1-5(2,3)4/h9-10,25-26,28H,2-8,11-23H2,1H3;2*1H;(H3,1,2,3,4)
InChIKeyLWSVKHLZBBWHKO-UHFFFAOYSA-N
XLogP6.81
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 56.81
H-Bond Donors ≤ 55
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

1,2-dihydroxytetracos-12-en-3-one
CID 172996301
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
(Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium
CID 158085946
(E)-octadec-9-en-1-ol;phosphoric acid
CID 18003832
2-hydroxyethyl octadec-9-enoate;phosphoric acid
CID 170851816
(Z)-hexadec-9-enoic acid;phosphoric acid
CID 155410980
bis((Z)-octadec-9-enoic acid);phosphoric acid
CID 175722517
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(11S)-11-hydroxyicosan-10-one
CID 98053519
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
1,5-dihydroxyhexacosan-4-one
CID 141328006

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride?
The IUPAC name of 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride (CID 173048123) is 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride.
What is the SMILES notation for 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride?
The canonical SMILES for 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride is CCCCCCCCC=CCCCCCCCCCCCC(=O)C(O)CCO.Cl.Cl.O=P(O)(O)O.
What is the InChIKey of 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride?
The InChIKey is LWSVKHLZBBWHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3.2ClH.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25(28)22-23-26;;;1-5(2,3)4/h9-10,25-26,28H,2-8,11-23H2,1H3;2*1H;(H3,1,2,3,4).
What are the key properties of 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride?
1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride has a molecular weight of 567.57 g/mol, XLogP of 6.81, 22 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride is sourced from PubChem (CID 173048123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).