tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate

C14H27NO3 — CID 56619890

IUPACtert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate
SMILESCC=CC[C@H](C)[C@H](O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-7-8-9-10(2)12(16)11(3)15-13(17)18-14(4,5)6/h7-8,10-12,16H,9H2,1-6H3,(H,15,17)/t10-,11+,12-/m0/s1
InChIKeyLKZMTLXSCOJGKS-TUAOUCFPSA-N
MW257.37 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate

tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate (PubChem CID 56619890) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate
PubChem CID56619890
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate
SMILESCC=CC[C@H](C)[C@H](O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-7-8-9-10(2)12(16)11(3)15-13(17)18-14(4,5)6/h7-8,10-12,16H,9H2,1-6H3,(H,15,17)/t10-,11+,12-/m0/s1
InChIKeyLKZMTLXSCOJGKS-TUAOUCFPSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-hydroxyhex-4-en-2-yl)carbamate
CID 75431956
Tert-butyl (1s,4r)-4-(hydroxymethyl)cyclopent-2-enylcarbamate
CID 18453470
(S,E)-tert-Butyl 8-hydroxy-2-methyloct-5-en-4-ylcarbamate
CID 53248331
tert-butyl ((1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl)carbamate
CID 11052993
tert-butyl N-[(3S,4S,5S)-5-hydroxy-3-methyloct-7-en-4-yl]carbamate
CID 10634903
tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate
CID 11184515
tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate
CID 11276864
tert-butyl N-[(1S,2R)-3-butan-2-yl-2-hydroxycyclohex-3-en-1-yl]carbamate
CID 21590122
tert-butyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]carbamate
CID 25137290
tert-butyl N-[(2R,4R)-4-hydroxyhept-6-en-2-yl]carbamate
CID 25231923
tert-butyl N-[(3R,4R)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
CID 102037530
tert-butyl N-(4-hydroxy-5-methylhex-1-en-3-yl)carbamate
CID 129987169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate (CID 56619890) is tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate is CC=CC[C@H](C)[C@H](O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate?
The InChIKey is LKZMTLXSCOJGKS-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H27NO3/c1-7-8-9-10(2)12(16)11(3)15-13(17)18-14(4,5)6/h7-8,10-12,16H,9H2,1-6H3,(H,15,17)/t10-,11+,12-/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate?
tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate has a molecular weight of 257.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate is sourced from PubChem (CID 56619890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).