3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane

C19H41O3P — CID 580342

IUPAC3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)C(C)C
InChIInChI=1S/C19H41O3P/c1-7-11-13-18(9-3)15-21-23(20,17(5)6)22-16-19(10-4)14-12-8-2/h17-19H,7-16H2,1-6H3
InChIKeyZSZZPHVQXSMMAC-UHFFFAOYSA-N
MW348.51 g/mol
LogP7.05
Rot. Bonds15

About 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane

3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane (PubChem CID 580342) has the molecular formula C19H41O3P and a molecular weight of 348.51 g/mol. Its IUPAC name is 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane
PubChem CID580342
Molecular FormulaC19H41O3P
Molecular Weight348.51 g/mol
Exact Mass348.28
IUPAC Name3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)C(C)C
InChIInChI=1S/C19H41O3P/c1-7-11-13-18(9-3)15-21-23(20,17(5)6)22-16-19(10-4)14-12-8-2/h17-19H,7-16H2,1-6H3
InChIKeyZSZZPHVQXSMMAC-UHFFFAOYSA-N
XLogP7.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 57.05
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 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane (CID 580342) is 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane is CCCCC(CC)COP(=O)(OCC(CC)CCCC)C(C)C.
What is the InChIKey of 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane?
The InChIKey is ZSZZPHVQXSMMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41O3P/c1-7-11-13-18(9-3)15-21-23(20,17(5)6)22-16-19(10-4)14-12-8-2/h17-19H,7-16H2,1-6H3.
What are the key properties of 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane?
3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane has a molecular weight of 348.51 g/mol, XLogP of 7.05, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethylhexoxy(propan-2-yl)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 580342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).