tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate

C13H25NO3 — CID 14805606

IUPACtert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate
SMILESC=CCC(O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO3/c1-7-8-10(15)11(9(2)3)14-12(16)17-13(4,5)6/h7,9-11,15H,1,8H2,2-6H3,(H,14,16)
InChIKeyNTUPQJOONVOZIM-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.47
Rot. Bonds5

About tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate

tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate (PubChem CID 14805606) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate
PubChem CID14805606
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate
SMILESC=CCC(O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO3/c1-7-8-10(15)11(9(2)3)14-12(16)17-13(4,5)6/h7,9-11,15H,1,8H2,2-6H3,(H,14,16)
InChIKeyNTUPQJOONVOZIM-UHFFFAOYSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.47
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 (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 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-[(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-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate
CID 11184515
tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate
CID 24949506
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate (CID 14805606) is tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate is C=CCC(O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate?
The InChIKey is NTUPQJOONVOZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-8-10(15)11(9(2)3)14-12(16)17-13(4,5)6/h7,9-11,15H,1,8H2,2-6H3,(H,14,16).
What are the key properties of tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate?
tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxy-2-methylhept-6-en-3-yl)carbamate is sourced from PubChem (CID 14805606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).