[6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol

C17H33O4P — CID 123836518

IUPAC[6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol
SMILESC=CC(C)C1CC(CC(C)CC)OCC(CO)(COP)CO1
InChIInChI=1S/C17H33O4P/c1-5-13(3)7-15-8-16(14(4)6-2)20-11-17(9-18,10-19-15)12-21-22/h6,13-16,18H,2,5,7-12,22H2,1,3-4H3
InChIKeyFHZNHPYAQDAKGI-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.20
Rot. Bonds8

About [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol

[6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol (PubChem CID 123836518) has the molecular formula C17H33O4P and a molecular weight of 332.42 g/mol. Its IUPAC name is [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol.

Molecular Properties

Compound Name[6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol
PubChem CID123836518
Molecular FormulaC17H33O4P
Molecular Weight332.42 g/mol
Exact Mass332.21
IUPAC Name[6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol
SMILESC=CC(C)C1CC(CC(C)CC)OCC(CO)(COP)CO1
InChIInChI=1S/C17H33O4P/c1-5-13(3)7-15-8-16(14(4)6-2)20-11-17(9-18,10-19-15)12-21-22/h6,13-16,18H,2,5,7-12,22H2,1,3-4H3
InChIKeyFHZNHPYAQDAKGI-UHFFFAOYSA-N
XLogP3.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol?
The IUPAC name of [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol (CID 123836518) is [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol.
What is the SMILES notation for [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol?
The canonical SMILES for [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol is C=CC(C)C1CC(CC(C)CC)OCC(CO)(COP)CO1.
What is the InChIKey of [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol?
The InChIKey is FHZNHPYAQDAKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33O4P/c1-5-13(3)7-15-8-16(14(4)6-2)20-11-17(9-18,10-19-15)12-21-22/h6,13-16,18H,2,5,7-12,22H2,1,3-4H3.
What are the key properties of [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol?
[6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol has a molecular weight of 332.42 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-but-3-en-2-yl-8-(2-methylbutyl)-3-(phosphanyloxymethyl)-1,5-dioxocan-3-yl]methanol is sourced from PubChem (CID 123836518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).