tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate

C13H25NO4 — CID 11184515

IUPACtert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate
SMILESCC[C@H](O)[C@@H](/C=C/CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-11(16)10(8-6-7-9-15)14-12(17)18-13(2,3)4/h6,8,10-11,15-16H,5,7,9H2,1-4H3,(H,14,17)/b8-6+/t10-,11+/m1/s1
InChIKeyUPKKVRKWPMPGAP-QISKZBHPSA-N
MW259.35 g/mol
LogP1.59
Rot. Bonds6

About tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate

tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate (PubChem CID 11184515) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate
PubChem CID11184515
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate
SMILESCC[C@H](O)[C@@H](/C=C/CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-11(16)10(8-6-7-9-15)14-12(17)18-13(2,3)4/h6,8,10-11,15-16H,5,7,9H2,1-4H3,(H,14,17)/b8-6+/t10-,11+/m1/s1
InChIKeyUPKKVRKWPMPGAP-QISKZBHPSA-N
XLogP1.59
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (1-hydroxybut-3-en-2-yl)carbamate
CID 13517889
tert-butyl N-(1-hydroxyhex-4-en-2-yl)carbamate
CID 75431956
Tert-butyl (1s,4r)-4-(hydroxymethyl)cyclopent-2-enylcarbamate
CID 18453470
Tert-butyl ((1S,4R)-4-hydroxycyclopent-2-EN-1-YL)carbamate
CID 10856477
(S)-tert-butyl 1-hydroxybut-3-en-2-ylcarbamate
CID 11041481
(S,E)-tert-Butyl 8-hydroxy-2-methyloct-5-en-4-ylcarbamate
CID 53248331
tert-butyl N-[(2R,3S)-1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl]carbamate
CID 60128270
tert-butyl N-(4-hydroxypent-1-en-3-yl)carbamate
CID 72324601
tert-butyl ((1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl)carbamate
CID 11052993
tert-butyl N-[(2S)-3-hydroxyhex-5-en-2-yl]carbamate
CID 131165381
tert-butyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]carbamate
CID 25137290
tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate
CID 102412243

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate (CID 11184515) is tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate is CC[C@H](O)[C@@H](/C=C/CCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate?
The InChIKey is UPKKVRKWPMPGAP-QISKZBHPSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-11(16)10(8-6-7-9-15)14-12(17)18-13(2,3)4/h6,8,10-11,15-16H,5,7,9H2,1-4H3,(H,14,17)/b8-6+/t10-,11+/m1/s1.
What are the key properties of tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate?
tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate is sourced from PubChem (CID 11184515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).