[2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene

C29H45O3P — CID 54092599

IUPAC[2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene
SMILESCC(C)CCCCCCCCCC(C)CP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H45O3P/c1-26(2)17-11-7-5-4-6-8-12-18-27(3)25-33(30,31-23-28-19-13-9-14-20-28)32-24-29-21-15-10-16-22-29/h9-10,13-16,19-22,26-27H,4-8,11-12,17-18,23-25H2,1-3H3
InChIKeyMUWSWYTUMZDWRW-UHFFFAOYSA-N
MW472.65 g/mol
LogP9.42
Rot. Bonds18

About [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene

[2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene (PubChem CID 54092599) has the molecular formula C29H45O3P and a molecular weight of 472.65 g/mol. Its IUPAC name is [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene.

Molecular Properties

Compound Name[2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene
PubChem CID54092599
Molecular FormulaC29H45O3P
Molecular Weight472.65 g/mol
Exact Mass472.31
IUPAC Name[2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene
SMILESCC(C)CCCCCCCCCC(C)CP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H45O3P/c1-26(2)17-11-7-5-4-6-8-12-18-27(3)25-33(30,31-23-28-19-13-9-14-20-28)32-24-29-21-15-10-16-22-29/h9-10,13-16,19-22,26-27H,4-8,11-12,17-18,23-25H2,1-3H3
InChIKeyMUWSWYTUMZDWRW-UHFFFAOYSA-N
XLogP9.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

benzyl 7-methyloctyl hydrogen phosphate
CID 19374043
[phenylmethoxy(propan-2-yloxymethyl)phosphoryl]oxymethylbenzene
CID 59131511
[methyl(propan-2-yloxy)phosphoryl]oxymethylbenzene
CID 87190158
(1S)-1-bis(phenylmethoxy)phosphoryl-2-methylpropan-1-amine
CID 134924285
(2R,3R)-3-azido-1-bis(phenylmethoxy)phosphorylbutan-2-ol
CID 11326318
bis(8-methylnonyl)-phenylphosphane;N-diethoxyphosphoryl-2-phenylethanamine
CID 129048059
benzyl N-(6-methylheptyl)carbamate
CID 59918495
CID 91304105
CID 91304105
benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate
CID 132511373
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
[benzyl(chloromethoxy)phosphoryl]oxymethylbenzene
CID 57149072
[phenylmethoxy(2,2,4,4-tetramethylpentan-3-yl)phosphoryl]oxymethylbenzene
CID 173485287

Frequently Asked Questions

What is the IUPAC name of [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene?
The IUPAC name of [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene (CID 54092599) is [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene.
What is the SMILES notation for [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene?
The canonical SMILES for [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene is CC(C)CCCCCCCCCC(C)CP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene?
The InChIKey is MUWSWYTUMZDWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45O3P/c1-26(2)17-11-7-5-4-6-8-12-18-27(3)25-33(30,31-23-28-19-13-9-14-20-28)32-24-29-21-15-10-16-22-29/h9-10,13-16,19-22,26-27H,4-8,11-12,17-18,23-25H2,1-3H3.
What are the key properties of [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene?
[2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene has a molecular weight of 472.65 g/mol, XLogP of 9.42, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene is sourced from PubChem (CID 54092599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).