tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate

C13H25NO3 — CID 53260514

IUPACtert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate
SMILESCC(C)/C=C/C(CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-10(2)6-7-11(8-9-15)14-12(16)17-13(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3,(H,14,16)/b7-6+
InChIKeyZSKAQHBRRNYRAT-VOTSOKGWSA-N
MW243.35 g/mol
LogP2.47
Rot. Bonds5

About tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate

tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate (PubChem CID 53260514) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate
PubChem CID53260514
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate
SMILESCC(C)/C=C/C(CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-10(2)6-7-11(8-9-15)14-12(16)17-13(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3,(H,14,16)/b7-6+
InChIKeyZSKAQHBRRNYRAT-VOTSOKGWSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate (CID 53260514) is tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate is CC(C)/C=C/C(CCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate?
The InChIKey is ZSKAQHBRRNYRAT-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)6-7-11(8-9-15)14-12(16)17-13(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3,(H,14,16)/b7-6+.
What are the key properties of tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate?
tert-butyl N-[(E)-1-hydroxy-6-methylhept-4-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-[(E)-1-hydroxy-6-methylhept-4-en-3-yl]carbamate is sourced from PubChem (CID 53260514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).