tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate

C16H31NO3 — CID 101033038

IUPACtert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
SMILESCCCCC/C=C/CC[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-5-6-7-8-9-10-11-12-14(13-18)17-15(19)20-16(2,3)4/h9-10,14,18H,5-8,11-13H2,1-4H3,(H,17,19)/b10-9+/t14-/m1/s1
InChIKeyRLFUPFBGKLMAIU-ATWMFIQVSA-N
MW285.43 g/mol
LogP3.79
Rot. Bonds9

About tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate

tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate (PubChem CID 101033038) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
PubChem CID101033038
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nametert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
SMILESCCCCC/C=C/CC[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-5-6-7-8-9-10-11-12-14(13-18)17-15(19)20-16(2,3)4/h9-10,14,18H,5-8,11-13H2,1-4H3,(H,17,19)/b10-9+/t14-/m1/s1
InChIKeyRLFUPFBGKLMAIU-ATWMFIQVSA-N
XLogP3.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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tert-butyl N-[(2S)-1-dodecoxy-3-hydroxypropan-2-yl]carbamate
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tert-butyl N-(1,5-dihydroxypentan-2-yl)carbamate;cyclopropane
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tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
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N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-(1-hydroxyhexan-2-yl)icos-11-enamide
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tert-butyl N-[(2R)-heptan-2-yl]carbamate
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tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate (CID 101033038) is tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate is CCCCC/C=C/CC[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate?
The InChIKey is RLFUPFBGKLMAIU-ATWMFIQVSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-6-7-8-9-10-11-12-14(13-18)17-15(19)20-16(2,3)4/h9-10,14,18H,5-8,11-13H2,1-4H3,(H,17,19)/b10-9+/t14-/m1/s1.
What are the key properties of tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate?
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate has a molecular weight of 285.43 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate is sourced from PubChem (CID 101033038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).