heptyl pentyl phenyl phosphate

C18H31O4P — CID 21454681

IUPACheptyl pentyl phenyl phosphate
SMILESCCCCCCCOP(=O)(OCCCCC)Oc1ccccc1
InChIInChI=1S/C18H31O4P/c1-3-5-7-8-13-17-21-23(19,20-16-12-6-4-2)22-18-14-10-9-11-15-18/h9-11,14-15H,3-8,12-13,16-17H2,1-2H3
InChIKeyIXBDWXDLHBVQSC-UHFFFAOYSA-N
MW342.42 g/mol
LogP6.37
Rot. Bonds14

About heptyl pentyl phenyl phosphate

heptyl pentyl phenyl phosphate (PubChem CID 21454681) has the molecular formula C18H31O4P and a molecular weight of 342.42 g/mol. Its IUPAC name is heptyl pentyl phenyl phosphate.

Molecular Properties

Compound Nameheptyl pentyl phenyl phosphate
PubChem CID21454681
Molecular FormulaC18H31O4P
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Nameheptyl pentyl phenyl phosphate
SMILESCCCCCCCOP(=O)(OCCCCC)Oc1ccccc1
InChIInChI=1S/C18H31O4P/c1-3-5-7-8-13-17-21-23(19,20-16-12-6-4-2)22-18-14-10-9-11-15-18/h9-11,14-15H,3-8,12-13,16-17H2,1-2H3
InChIKeyIXBDWXDLHBVQSC-UHFFFAOYSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl diphenyl phosphate
CID 13389453
octadecyl phenyl phosphono phosphate
CID 174802974
didodecyl (4-methylphenyl) phosphate
CID 22637276
hexyl phenyl hydrogen phosphate
CID 66863526
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969
[chloromethyl(nonoxy)phosphoryl]oxybenzene
CID 163168049
[chloromethyl(pentoxy)phosphoryl]oxybenzene
CID 163137726
didecyl (4-nitrophenyl) phosphate
CID 71347067
dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
CID 3058504
8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate
CID 158144102

Frequently Asked Questions

What is the IUPAC name of heptyl pentyl phenyl phosphate?
The IUPAC name of heptyl pentyl phenyl phosphate (CID 21454681) is heptyl pentyl phenyl phosphate.
What is the SMILES notation for heptyl pentyl phenyl phosphate?
The canonical SMILES for heptyl pentyl phenyl phosphate is CCCCCCCOP(=O)(OCCCCC)Oc1ccccc1.
What is the InChIKey of heptyl pentyl phenyl phosphate?
The InChIKey is IXBDWXDLHBVQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O4P/c1-3-5-7-8-13-17-21-23(19,20-16-12-6-4-2)22-18-14-10-9-11-15-18/h9-11,14-15H,3-8,12-13,16-17H2,1-2H3.
What are the key properties of heptyl pentyl phenyl phosphate?
heptyl pentyl phenyl phosphate has a molecular weight of 342.42 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl pentyl phenyl phosphate is sourced from PubChem (CID 21454681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).