[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate

C28H53NO5 — CID 75213135

IUPAC[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCCC=CC(O)C(COC(=O)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H53NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(30)23(22-33-25(31)27(2,3)4)29-26(32)34-28(5,6)7/h20-21,23-24,30H,8-19,22H2,1-7H3,(H,29,32)
InChIKeyFNDFSKJECZVDNY-UHFFFAOYSA-N
MW483.73 g/mol
LogP7.09
Rot. Bonds17

About [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate

[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate (PubChem CID 75213135) has the molecular formula C28H53NO5 and a molecular weight of 483.73 g/mol. Its IUPAC name is [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
PubChem CID75213135
Molecular FormulaC28H53NO5
Molecular Weight483.73 g/mol
Exact Mass483.39
IUPAC Name[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCCC=CC(O)C(COC(=O)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H53NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(30)23(22-33-25(31)27(2,3)4)29-26(32)34-28(5,6)7/h20-21,23-24,30H,8-19,22H2,1-7H3,(H,29,32)
InChIKeyFNDFSKJECZVDNY-UHFFFAOYSA-N
XLogP7.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 169434896
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767
1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate
CID 155105389
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220
methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
CID 101167968
4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
CID 163304548
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate
CID 131635621
tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate
CID 101149021
(E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 159462683
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate (CID 75213135) is [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate is CCCCCCCCCCCCCC=CC(O)C(COC(=O)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is FNDFSKJECZVDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(30)23(22-33-25(31)27(2,3)4)29-26(32)34-28(5,6)7/h20-21,23-24,30H,8-19,22H2,1-7H3,(H,29,32).
What are the key properties of [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate?
[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 483.73 g/mol, XLogP of 7.09, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 75213135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).