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

C20H41O3P — CID 87699736

IUPAC3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
SMILESC/C=C/CP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C20H41O3P/c1-6-11-14-19(9-4)17-22-24(21,16-13-8-3)23-18-20(10-5)15-12-7-2/h8,13,19-20H,6-7,9-12,14-18H2,1-5H3/b13-8+
InChIKeyPZXVKIZCUJUKOB-MDWZMJQESA-N
MW360.52 g/mol
LogP7.22
Rot. Bonds16

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

3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane (PubChem CID 87699736) has the molecular formula C20H41O3P and a molecular weight of 360.52 g/mol. Its IUPAC name is 3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
PubChem CID87699736
Molecular FormulaC20H41O3P
Molecular Weight360.52 g/mol
Exact Mass360.28
IUPAC Name3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
SMILESC/C=C/CP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C20H41O3P/c1-6-11-14-19(9-4)17-22-24(21,16-13-8-3)23-18-20(10-5)15-12-7-2/h8,13,19-20H,6-7,9-12,14-18H2,1-5H3/b13-8+
InChIKeyPZXVKIZCUJUKOB-MDWZMJQESA-N
XLogP7.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 57.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane (CID 87699736) is 3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane is C/C=C/CP(=O)(OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of 3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The InChIKey is PZXVKIZCUJUKOB-MDWZMJQESA-N. The full InChI is InChI=1S/C20H41O3P/c1-6-11-14-19(9-4)17-22-24(21,16-13-8-3)23-18-20(10-5)15-12-7-2/h8,13,19-20H,6-7,9-12,14-18H2,1-5H3/b13-8+.
What are the key properties of 3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane has a molecular weight of 360.52 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-but-2-enyl]-(2-ethylhexoxy)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 87699736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).