(3-pentadecylphenyl) diphenyl phosphate

C33H45O4P — CID 101494107

IUPAC(3-pentadecylphenyl) diphenyl phosphate
SMILESCCCCCCCCCCCCCCCc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C33H45O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-30-23-21-28-33(29-30)37-38(34,35-31-24-17-14-18-25-31)36-32-26-19-15-20-27-32/h14-15,17-21,23-29H,2-13,16,22H2,1H3
InChIKeyLFZDSHQJSIWEJE-UHFFFAOYSA-N
MW536.69 g/mol
LogP10.97
Rot. Bonds20

About (3-pentadecylphenyl) diphenyl phosphate

(3-pentadecylphenyl) diphenyl phosphate (PubChem CID 101494107) has the molecular formula C33H45O4P and a molecular weight of 536.69 g/mol. Its IUPAC name is (3-pentadecylphenyl) diphenyl phosphate.

Molecular Properties

Compound Name(3-pentadecylphenyl) diphenyl phosphate
PubChem CID101494107
Molecular FormulaC33H45O4P
Molecular Weight536.69 g/mol
Exact Mass536.31
IUPAC Name(3-pentadecylphenyl) diphenyl phosphate
SMILESCCCCCCCCCCCCCCCc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C33H45O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-30-23-21-28-33(29-30)37-38(34,35-31-24-17-14-18-25-31)36-32-26-19-15-20-27-32/h14-15,17-21,23-29H,2-13,16,22H2,1H3
InChIKeyLFZDSHQJSIWEJE-UHFFFAOYSA-N
XLogP10.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 510.97
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

tris(4-hexadecylphenyl) phosphate
CID 139663142
bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
CID 139759718
1-methoxy-3-nonadecylbenzene
CID 154507578
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 101318270
hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
1,3-di(tetradecyl)benzene
CID 91053224
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of (3-pentadecylphenyl) diphenyl phosphate?
The IUPAC name of (3-pentadecylphenyl) diphenyl phosphate (CID 101494107) is (3-pentadecylphenyl) diphenyl phosphate.
What is the SMILES notation for (3-pentadecylphenyl) diphenyl phosphate?
The canonical SMILES for (3-pentadecylphenyl) diphenyl phosphate is CCCCCCCCCCCCCCCc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1.
What is the InChIKey of (3-pentadecylphenyl) diphenyl phosphate?
The InChIKey is LFZDSHQJSIWEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-30-23-21-28-33(29-30)37-38(34,35-31-24-17-14-18-25-31)36-32-26-19-15-20-27-32/h14-15,17-21,23-29H,2-13,16,22H2,1H3.
What are the key properties of (3-pentadecylphenyl) diphenyl phosphate?
(3-pentadecylphenyl) diphenyl phosphate has a molecular weight of 536.69 g/mol, XLogP of 10.97, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentadecylphenyl) diphenyl phosphate is sourced from PubChem (CID 101494107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).