[hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid

C18H34O5P2 — CID 15737300

IUPAC[hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid
SMILESCOP(=O)(O)CP(=O)(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H34O5P2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-24(19,20)15-25(21,22)23-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3,(H,19,20)(H,21,22)/b17-11+,18-13+
InChIKeyQSWYHRJTJVCMKY-OUBUNXTGSA-N
MW392.41 g/mol
LogP5.86
Rot. Bonds12

About [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid

[hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid (PubChem CID 15737300) has the molecular formula C18H34O5P2 and a molecular weight of 392.41 g/mol. Its IUPAC name is [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid.

Molecular Properties

Compound Name[hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid
PubChem CID15737300
Molecular FormulaC18H34O5P2
Molecular Weight392.41 g/mol
Exact Mass392.19
IUPAC Name[hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid
SMILESCOP(=O)(O)CP(=O)(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H34O5P2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-24(19,20)15-25(21,22)23-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3,(H,19,20)(H,21,22)/b17-11+,18-13+
InChIKeyQSWYHRJTJVCMKY-OUBUNXTGSA-N
XLogP5.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid?
The IUPAC name of [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid (CID 15737300) is [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid.
What is the SMILES notation for [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid?
The canonical SMILES for [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid is COP(=O)(O)CP(=O)(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid?
The InChIKey is QSWYHRJTJVCMKY-OUBUNXTGSA-N. The full InChI is InChI=1S/C18H34O5P2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-24(19,20)15-25(21,22)23-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3,(H,19,20)(H,21,22)/b17-11+,18-13+.
What are the key properties of [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid?
[hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid has a molecular weight of 392.41 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(methoxy)phosphoryl]methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphinic acid is sourced from PubChem (CID 15737300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).