31-iodohentriacontyl dihydrogen phosphate

C31H64IO4P — CID 87681796

IUPAC31-iodohentriacontyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C31H64IO4P/c32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-37(33,34)35/h1-31H2,(H2,33,34,35)
InChIKeyBNHNGKGWXXBUNR-UHFFFAOYSA-N
MW658.73 g/mol
LogP11.84
Rot. Bonds32

About 31-iodohentriacontyl dihydrogen phosphate

31-iodohentriacontyl dihydrogen phosphate (PubChem CID 87681796) has the molecular formula C31H64IO4P and a molecular weight of 658.73 g/mol. Its IUPAC name is 31-iodohentriacontyl dihydrogen phosphate.

Molecular Properties

Compound Name31-iodohentriacontyl dihydrogen phosphate
PubChem CID87681796
Molecular FormulaC31H64IO4P
Molecular Weight658.73 g/mol
Exact Mass658.36
IUPAC Name31-iodohentriacontyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCI
InChIInChI=1S/C31H64IO4P/c32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-37(33,34)35/h1-31H2,(H2,33,34,35)
InChIKeyBNHNGKGWXXBUNR-UHFFFAOYSA-N
XLogP11.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

25-iodopentacosyl dihydrogen phosphate
CID 87683330
38-iodooctatriacontyl dihydrogen phosphate
CID 87684859
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
15-aminopentadecyl dihydrogen phosphate
CID 87683192
30-aminotriacontyl dihydrogen phosphate
CID 87681380
13-chlorotridecyl dihydrogen phosphate
CID 87684789
25-chloropentacosyl dihydrogen phosphate
CID 87683690
30-bromotriacontyl dihydrogen phosphate
CID 87684880
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318

Frequently Asked Questions

What is the IUPAC name of 31-iodohentriacontyl dihydrogen phosphate?
The IUPAC name of 31-iodohentriacontyl dihydrogen phosphate (CID 87681796) is 31-iodohentriacontyl dihydrogen phosphate.
What is the SMILES notation for 31-iodohentriacontyl dihydrogen phosphate?
The canonical SMILES for 31-iodohentriacontyl dihydrogen phosphate is O=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCI.
What is the InChIKey of 31-iodohentriacontyl dihydrogen phosphate?
The InChIKey is BNHNGKGWXXBUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64IO4P/c32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-37(33,34)35/h1-31H2,(H2,33,34,35).
What are the key properties of 31-iodohentriacontyl dihydrogen phosphate?
31-iodohentriacontyl dihydrogen phosphate has a molecular weight of 658.73 g/mol, XLogP of 11.84, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 31-iodohentriacontyl dihydrogen phosphate is sourced from PubChem (CID 87681796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).