tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate

C13H25NO4 — CID 20744613

IUPACtert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate
SMILESC=CCC(C)(OC)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-7-8-13(5,17-6)10(9-15)14-11(16)18-12(2,3)4/h7,10,15H,1,8-9H2,2-6H3,(H,14,16)
InChIKeyNQDPNJDBFUPLRD-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.85
Rot. Bonds6

About tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate

tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate (PubChem CID 20744613) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate
PubChem CID20744613
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate
SMILESC=CCC(C)(OC)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-7-8-13(5,17-6)10(9-15)14-11(16)18-12(2,3)4/h7,10,15H,1,8-9H2,2-6H3,(H,14,16)
InChIKeyNQDPNJDBFUPLRD-UHFFFAOYSA-N
XLogP1.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylhex-5-en-2-yl]carbamate
CID 163276049
tert-butyl N-(1,3-dihydroxy-3-methylpent-4-en-2-yl)carbamate
CID 86601015
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-[(3S)-4-hydroxy-4-prop-2-enylhept-6-en-3-yl]carbamate
CID 155776271
tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate
CID 58522437
tert-butyl N-(3-ethoxy-1-hydroxy-3-methylbutan-2-yl)carbamate
CID 87529067
(2R)-3-methoxy-2,3-dimethylhex-5-en-1-ol
CID 59910944
methyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 123513479
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
CID 89204455
tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 10610298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate (CID 20744613) is tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate is C=CCC(C)(OC)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate?
The InChIKey is NQDPNJDBFUPLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7-8-13(5,17-6)10(9-15)14-11(16)18-12(2,3)4/h7,10,15H,1,8-9H2,2-6H3,(H,14,16).
What are the key properties of tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate?
tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate has a molecular weight of 259.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate is sourced from PubChem (CID 20744613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).