1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene

C14H21O2P — CID 174932770

IUPAC1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(OP=O)cc1
InChIInChI=1S/C14H21O2P/c1-13(2,3)10-14(4,5)11-6-8-12(9-7-11)16-17-15/h6-9H,10H2,1-5H3
InChIKeyCSBYACUAXOMBLK-UHFFFAOYSA-N
MW252.29 g/mol
LogP4.99
Rot. Bonds4

About 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene

1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 174932770) has the molecular formula C14H21O2P and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID174932770
Molecular FormulaC14H21O2P
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(OP=O)cc1
InChIInChI=1S/C14H21O2P/c1-13(2,3)10-14(4,5)11-6-8-12(9-7-11)16-17-15/h6-9H,10H2,1-5H3
InChIKeyCSBYACUAXOMBLK-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
CID 22688446
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
1-(1,1,2,2-tetrafluoroethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 15514819
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
CID 141317147
potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide
CID 63703366
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319

Frequently Asked Questions

What is the IUPAC name of 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 174932770) is 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene is CC(C)(C)CC(C)(C)c1ccc(OP=O)cc1.
What is the InChIKey of 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is CSBYACUAXOMBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O2P/c1-13(2,3)10-14(4,5)11-6-8-12(9-7-11)16-17-15/h6-9H,10H2,1-5H3.
What are the key properties of 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 252.29 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 174932770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).