oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate

C13H23NO3 — CID 91377585

IUPACoxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate
SMILESC=C(C(C)C)C(C)NC(=O)OC1CCOCC1
InChIInChI=1S/C13H23NO3/c1-9(2)10(3)11(4)14-13(15)17-12-5-7-16-8-6-12/h9,11-12H,3,5-8H2,1-2,4H3,(H,14,15)
InChIKeyZESJYSOZPGDNFD-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.49
Rot. Bonds4

About oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate

oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate (PubChem CID 91377585) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate
PubChem CID91377585
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameoxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate
SMILESC=C(C(C)C)C(C)NC(=O)OC1CCOCC1
InChIInChI=1S/C13H23NO3/c1-9(2)10(3)11(4)14-13(15)17-12-5-7-16-8-6-12/h9,11-12H,3,5-8H2,1-2,4H3,(H,14,15)
InChIKeyZESJYSOZPGDNFD-UHFFFAOYSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate?
The IUPAC name of oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate (CID 91377585) is oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate.
What is the SMILES notation for oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate?
The canonical SMILES for oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate is C=C(C(C)C)C(C)NC(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate?
The InChIKey is ZESJYSOZPGDNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)10(3)11(4)14-13(15)17-12-5-7-16-8-6-12/h9,11-12H,3,5-8H2,1-2,4H3,(H,14,15).
What are the key properties of oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate?
oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-(4-methyl-3-methylidenepentan-2-yl)carbamate is sourced from PubChem (CID 91377585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).