tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate

C25H49NO5 — CID 44551220

IUPACtert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H49NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30-21-29-5)22(20-27)26-24(28)31-25(2,3)4/h18-19,22-23,27H,6-17,20-21H2,1-5H3,(H,26,28)/b19-18+/t22-,23+/m0/s1
InChIKeyFEESPXHARZVGRE-QFWQFVLDSA-N
MW443.67 g/mol
LogP6.12
Rot. Bonds19

About tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate (PubChem CID 44551220) has the molecular formula C25H49NO5 and a molecular weight of 443.67 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
PubChem CID44551220
Molecular FormulaC25H49NO5
Molecular Weight443.67 g/mol
Exact Mass443.36
IUPAC Nametert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H49NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30-21-29-5)22(20-27)26-24(28)31-25(2,3)4/h18-19,22-23,27H,6-17,20-21H2,1-5H3,(H,26,28)/b19-18+/t22-,23+/m0/s1
InChIKeyFEESPXHARZVGRE-QFWQFVLDSA-N
XLogP6.12
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 101373624
[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
CID 75213135
(Z,2R)-2-(methoxymethoxy)octadec-3-enoic acid
CID 11057009
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
CID 101033038
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
CID 101167968
[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
CID 10579584
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
CID 141483442
N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-methoxyhexadecanamide
CID 91303174
(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid
CID 135804705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate (CID 44551220) is tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate?
The InChIKey is FEESPXHARZVGRE-QFWQFVLDSA-N. The full InChI is InChI=1S/C25H49NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30-21-29-5)22(20-27)26-24(28)31-25(2,3)4/h18-19,22-23,27H,6-17,20-21H2,1-5H3,(H,26,28)/b19-18+/t22-,23+/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate has a molecular weight of 443.67 g/mol, XLogP of 6.12, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate is sourced from PubChem (CID 44551220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).