tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate

C16H31NO3 — CID 139042311

IUPACtert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate
SMILESC=CC(C)(C)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-9-16(7,8)13(18)12(10-11(2)3)17-14(19)20-15(4,5)6/h9,11-13,18H,1,10H2,2-8H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyLQCGNALGAFPMBX-QWHCGFSZSA-N
MW285.43 g/mol
LogP3.50
Rot. Bonds6

About tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate

tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate (PubChem CID 139042311) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate
PubChem CID139042311
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nametert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate
SMILESC=CC(C)(C)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-9-16(7,8)13(18)12(10-11(2)3)17-14(19)20-15(4,5)6/h9,11-13,18H,1,10H2,2-8H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyLQCGNALGAFPMBX-QWHCGFSZSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.50
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-[(3S,4S)-4-hydroxy-2,2-dimethylhex-5-en-3-yl]carbamate
CID 10421896
tert-butyl N-[(3S,4S,5S)-5-hydroxy-3-methyloct-7-en-4-yl]carbamate
CID 10634903
tert-butyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]carbamate
CID 25137290
tert-butyl N-(4-hydroxy-5,5-dimethylhex-1-en-3-yl)carbamate
CID 129987167
tert-butyl N-(4-hydroxy-5-methylhex-1-en-3-yl)carbamate
CID 129987169
tert-butyl N-[(4S,5S)-5-hydroxy-3-methyloct-7-en-4-yl]carbamate
CID 139263757
Tert-butyl 2-hydroxy-1-isobutyl-4-pentenylcarbamate
CID 93002766
3-(S)-Heptanol, 4-(R)-[(tert.butyloxycarbonyl)amino]-2,2,6-trimethyl-
CID 559434
tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate
CID 14805606
3-(S)-Heptanol, 4-(S)-[(tert.butyloxycarbonyl)amino]-2,2,6-trimethyl-
CID 91698915
2(S)-t-Butyloxycarbonylamino-l-cyclohexyl-3(S)-hydroxyhex-5-ene
CID 10063230
tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate
CID 10490440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate (CID 139042311) is tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate is C=CC(C)(C)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate?
The InChIKey is LQCGNALGAFPMBX-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H31NO3/c1-9-16(7,8)13(18)12(10-11(2)3)17-14(19)20-15(4,5)6/h9,11-13,18H,1,10H2,2-8H3,(H,17,19)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate?
tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate has a molecular weight of 285.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate is sourced from PubChem (CID 139042311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).