12-phosphonatooxyoctadecanoate

C18H34O6P-3 — CID 91666446

IUPAC12-phosphonatooxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)[O-])OP(=O)([O-])[O-]
InChIInChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3
InChIKeyQZULXZYUVCCXJM-UHFFFAOYSA-K
MW377.44 g/mol
LogP2.82
Rot. Bonds18

About 12-phosphonatooxyoctadecanoate

12-phosphonatooxyoctadecanoate (PubChem CID 91666446) has the molecular formula C18H34O6P-3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 12-phosphonatooxyoctadecanoate.

Molecular Properties

Compound Name12-phosphonatooxyoctadecanoate
PubChem CID91666446
Molecular FormulaC18H34O6P-3
Molecular Weight377.44 g/mol
Exact Mass377.21
IUPAC Name12-phosphonatooxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)[O-])OP(=O)([O-])[O-]
InChIInChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3
InChIKeyQZULXZYUVCCXJM-UHFFFAOYSA-K
XLogP2.82
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 12-phosphonatooxyoctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetraaluminum;tris(nonanoate);triphosphate
CID 173332863
disodium;octan-3-yl phosphate
CID 87948378
12-acetyloxyoctadecanoate
CID 23370708
13-hexadecanoyloxyoctadecanoate
CID 86290203
tricalcium;magnesium;bis(octadecanoate);diphosphate
CID 173089489
sodium hentriacontanoate
CID 139987799
sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
potassium;sodium;bis(tetradecanoate)
CID 158769581

Frequently Asked Questions

What is the IUPAC name of 12-phosphonatooxyoctadecanoate?
The IUPAC name of 12-phosphonatooxyoctadecanoate (CID 91666446) is 12-phosphonatooxyoctadecanoate.
What is the SMILES notation for 12-phosphonatooxyoctadecanoate?
The canonical SMILES for 12-phosphonatooxyoctadecanoate is CCCCCCC(CCCCCCCCCCC(=O)[O-])OP(=O)([O-])[O-].
What is the InChIKey of 12-phosphonatooxyoctadecanoate?
The InChIKey is QZULXZYUVCCXJM-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3.
What are the key properties of 12-phosphonatooxyoctadecanoate?
12-phosphonatooxyoctadecanoate has a molecular weight of 377.44 g/mol, XLogP of 2.82, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phosphonatooxyoctadecanoate is sourced from PubChem (CID 91666446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).