1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene

C19H33O3P — CID 174759505

IUPAC1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene
SMILESCCCCc1cc(C)cc(CCCC)c1P(=O)(OCC)OCC
InChIInChI=1S/C19H33O3P/c1-6-10-12-17-14-16(5)15-18(13-11-7-2)19(17)23(20,21-8-3)22-9-4/h14-15H,6-13H2,1-5H3
InChIKeyKESOFHAQBFWPNB-UHFFFAOYSA-N
MW340.44 g/mol
LogP5.57
Rot. Bonds11

About 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene

1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene (PubChem CID 174759505) has the molecular formula C19H33O3P and a molecular weight of 340.44 g/mol. Its IUPAC name is 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene.

Molecular Properties

Compound Name1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene
PubChem CID174759505
Molecular FormulaC19H33O3P
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Name1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene
SMILESCCCCc1cc(C)cc(CCCC)c1P(=O)(OCC)OCC
InChIInChI=1S/C19H33O3P/c1-6-10-12-17-14-16(5)15-18(13-11-7-2)19(17)23(20,21-8-3)22-9-4/h14-15H,6-13H2,1-5H3
InChIKeyKESOFHAQBFWPNB-UHFFFAOYSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene?
The IUPAC name of 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene (CID 174759505) is 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene.
What is the SMILES notation for 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene?
The canonical SMILES for 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene is CCCCc1cc(C)cc(CCCC)c1P(=O)(OCC)OCC.
What is the InChIKey of 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene?
The InChIKey is KESOFHAQBFWPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O3P/c1-6-10-12-17-14-16(5)15-18(13-11-7-2)19(17)23(20,21-8-3)22-9-4/h14-15H,6-13H2,1-5H3.
What are the key properties of 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene?
1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene has a molecular weight of 340.44 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene is sourced from PubChem (CID 174759505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).