3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane

C19H39O3P — CID 54362211

IUPAC3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane
SMILESC=CCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C19H39O3P/c1-6-11-13-18(9-4)16-21-23(20,15-8-3)22-17-19(10-5)14-12-7-2/h8,18-19H,3,6-7,9-17H2,1-2,4-5H3
InChIKeyUNHDMLDNNXLRIR-UHFFFAOYSA-N
MW346.49 g/mol
LogP6.83
Rot. Bonds16

About 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane

3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane (PubChem CID 54362211) has the molecular formula C19H39O3P and a molecular weight of 346.49 g/mol. Its IUPAC name is 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane
PubChem CID54362211
Molecular FormulaC19H39O3P
Molecular Weight346.49 g/mol
Exact Mass346.26
IUPAC Name3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane
SMILESC=CCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C19H39O3P/c1-6-11-13-18(9-4)16-21-23(20,15-8-3)22-17-19(10-5)14-12-7-2/h8,18-19H,3,6-7,9-17H2,1-2,4-5H3
InChIKeyUNHDMLDNNXLRIR-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(2-ethylhexyl) 2-ethylhexylphosphonate
CID 78952
Ethylphosphonic acid, di(2-ethylhexyl) ester
CID 573912
Isopropylphosphonic acid, di(2-ethylhexyl) ester
CID 580342
(2-Ethylhexyl)[(2-ethylhexyl)oxy]oxophosphanium
CID 53852126
2-Ethyl hexyl phosphonic acid mono-2-ethyl hexyl ester
CID 87648791
Propylphosphonic acid, di(2-ethylhexyl) ester
CID 580452
Bis(2-ethylhexyl) butylphosphonate
CID 71338482
3-[[Ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
CID 23300079
Butylphosphonic acid, butyl 2-ethylhexyl ester
CID 91716502
Butylphosphonic acid, 2-ethylhexyl pentyl ester
CID 91716558
Butylphosphonic acid, 2-ethylhexyl hexyl ester
CID 91716579
3-[[Ethoxy(2-ethylhexyl)phosphoryl]oxymethyl]heptane
CID 13197362

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane (CID 54362211) is 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane is C=CCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane?
The InChIKey is UNHDMLDNNXLRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39O3P/c1-6-11-13-18(9-4)16-21-23(20,15-8-3)22-17-19(10-5)14-12-7-2/h8,18-19H,3,6-7,9-17H2,1-2,4-5H3.
What are the key properties of 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane?
3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane has a molecular weight of 346.49 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethylhexoxy(prop-2-enyl)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 54362211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).