ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate

C16H25NO4 — CID 142907005

IUPACethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate
SMILESCC.CC(=O)OCCCOC(=O)NCc1cccc(C)c1
InChIInChI=1S/C14H19NO4.C2H6/c1-11-5-3-6-13(9-11)10-15-14(17)19-8-4-7-18-12(2)16;1-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,15,17);1-2H3
InChIKeyQGPRADWQVZYTAE-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.20
Rot. Bonds6

About ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate

ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate (PubChem CID 142907005) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate.

Molecular Properties

Compound Nameethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate
PubChem CID142907005
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate
SMILESCC.CC(=O)OCCCOC(=O)NCc1cccc(C)c1
InChIInChI=1S/C14H19NO4.C2H6/c1-11-5-3-6-13(9-11)10-15-14(17)19-8-4-7-18-12(2)16;1-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,15,17);1-2H3
InChIKeyQGPRADWQVZYTAE-UHFFFAOYSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate?
The IUPAC name of ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate (CID 142907005) is ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate.
What is the SMILES notation for ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate?
The canonical SMILES for ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate is CC.CC(=O)OCCCOC(=O)NCc1cccc(C)c1.
What is the InChIKey of ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate?
The InChIKey is QGPRADWQVZYTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4.C2H6/c1-11-5-3-6-13(9-11)10-15-14(17)19-8-4-7-18-12(2)16;1-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,15,17);1-2H3.
What are the key properties of ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate?
ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate has a molecular weight of 295.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate is sourced from PubChem (CID 142907005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).