[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate

C17H26NO7P — CID 18378415

IUPAC[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate
SMILESCCCCCCCC(=O)NC(COP(=O)(O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H26NO7P/c1-2-3-4-5-6-7-17(19)18-14(11-25-26(20,21)22)13-8-9-15-16(10-13)24-12-23-15/h8-10,14H,2-7,11-12H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyQVXYWIQOGMMNBO-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.04
Rot. Bonds11

About [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate

[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate (PubChem CID 18378415) has the molecular formula C17H26NO7P and a molecular weight of 387.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate
PubChem CID18378415
Molecular FormulaC17H26NO7P
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate
SMILESCCCCCCCC(=O)NC(COP(=O)(O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H26NO7P/c1-2-3-4-5-6-7-17(19)18-14(11-25-26(20,21)22)13-8-9-15-16(10-13)24-12-23-15/h8-10,14H,2-7,11-12H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyQVXYWIQOGMMNBO-UHFFFAOYSA-N
XLogP3.04
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 10090720
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
CID 91028509
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
6-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]hexanamide
CID 43704415
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
CID 157485979
N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 70280539
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide
CID 134398314
4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
CID 18339721
disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate
CID 18378198

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate (CID 18378415) is [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate is CCCCCCCC(=O)NC(COP(=O)(O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate?
The InChIKey is QVXYWIQOGMMNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO7P/c1-2-3-4-5-6-7-17(19)18-14(11-25-26(20,21)22)13-8-9-15-16(10-13)24-12-23-15/h8-10,14H,2-7,11-12H2,1H3,(H,18,19)(H2,20,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate?
[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate has a molecular weight of 387.37 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate is sourced from PubChem (CID 18378415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).