ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate

C13H25NO3 — CID 144904638

IUPACethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate
SMILESC=C(C)C(NC(=O)OC)C1CCOCC1.CC
InChIInChI=1S/C11H19NO3.C2H6/c1-8(2)10(12-11(13)14-3)9-4-6-15-7-5-9;1-2/h9-10H,1,4-7H2,2-3H3,(H,12,13);1-2H3
InChIKeyRZVHKPSMXGIEGW-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.74
Rot. Bonds3

About ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate

ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate (PubChem CID 144904638) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate
PubChem CID144904638
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate
SMILESC=C(C)C(NC(=O)OC)C1CCOCC1.CC
InChIInChI=1S/C11H19NO3.C2H6/c1-8(2)10(12-11(13)14-3)9-4-6-15-7-5-9;1-2/h9-10H,1,4-7H2,2-3H3,(H,12,13);1-2H3
InChIKeyRZVHKPSMXGIEGW-UHFFFAOYSA-N
XLogP2.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.74
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 ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate?
The IUPAC name of ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate (CID 144904638) is ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate.
What is the SMILES notation for ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate?
The canonical SMILES for ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate is C=C(C)C(NC(=O)OC)C1CCOCC1.CC.
What is the InChIKey of ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate?
The InChIKey is RZVHKPSMXGIEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.C2H6/c1-8(2)10(12-11(13)14-3)9-4-6-15-7-5-9;1-2/h9-10H,1,4-7H2,2-3H3,(H,12,13);1-2H3.
What are the key properties of ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate?
ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[2-methyl-1-(oxan-4-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 144904638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).