benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate

C19H33O2P — CID 162098218

IUPACbenzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate
SMILESCPC(C)(C)CCCC(C)CCOC(C)=O.c1ccccc1
InChIInChI=1S/C13H27O2P.C6H6/c1-11(8-10-15-12(2)14)7-6-9-13(3,4)16-5;1-2-4-6-5-3-1/h11,16H,6-10H2,1-5H3;1-6H
InChIKeyZENNGSOKCUUALZ-UHFFFAOYSA-N
MW324.44 g/mol
LogP5.52
Rot. Bonds8

About benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate

benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate (PubChem CID 162098218) has the molecular formula C19H33O2P and a molecular weight of 324.44 g/mol. Its IUPAC name is benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate.

Molecular Properties

Compound Namebenzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate
PubChem CID162098218
Molecular FormulaC19H33O2P
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Namebenzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate
SMILESCPC(C)(C)CCCC(C)CCOC(C)=O.c1ccccc1
InChIInChI=1S/C13H27O2P.C6H6/c1-11(8-10-15-12(2)14)7-6-9-13(3,4)16-5;1-2-4-6-5-3-1/h11,16H,6-10H2,1-5H3;1-6H
InChIKeyZENNGSOKCUUALZ-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate?
The IUPAC name of benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate (CID 162098218) is benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate.
What is the SMILES notation for benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate?
The canonical SMILES for benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate is CPC(C)(C)CCCC(C)CCOC(C)=O.c1ccccc1.
What is the InChIKey of benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate?
The InChIKey is ZENNGSOKCUUALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O2P.C6H6/c1-11(8-10-15-12(2)14)7-6-9-13(3,4)16-5;1-2-4-6-5-3-1/h11,16H,6-10H2,1-5H3;1-6H.
What are the key properties of benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate?
benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate has a molecular weight of 324.44 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(3,7-dimethyl-7-methylphosphanyloctyl) acetate is sourced from PubChem (CID 162098218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).