[3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid

C13H24N2O4 — CID 123749903

IUPAC[3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid
SMILESC=CCC(NC(=O)O)(C(=O)N(CC)OC)C(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-7-9-13(12(3,4)5,14-11(17)18)10(16)15(8-2)19-6/h7,14H,1,8-9H2,2-6H3,(H,17,18)
InChIKeyXYHQTTAVQYSCEN-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.02
Rot. Bonds6

About [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid

[3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid (PubChem CID 123749903) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid
PubChem CID123749903
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name[3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid
SMILESC=CCC(NC(=O)O)(C(=O)N(CC)OC)C(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-7-9-13(12(3,4)5,14-11(17)18)10(16)15(8-2)19-6/h7,14H,1,8-9H2,2-6H3,(H,17,18)
InChIKeyXYHQTTAVQYSCEN-UHFFFAOYSA-N
XLogP2.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid?
The IUPAC name of [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid (CID 123749903) is [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid.
What is the SMILES notation for [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid?
The canonical SMILES for [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid is C=CCC(NC(=O)O)(C(=O)N(CC)OC)C(C)(C)C.
What is the InChIKey of [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid?
The InChIKey is XYHQTTAVQYSCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-7-9-13(12(3,4)5,14-11(17)18)10(16)15(8-2)19-6/h7,14H,1,8-9H2,2-6H3,(H,17,18).
What are the key properties of [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid?
[3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid has a molecular weight of 272.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid is sourced from PubChem (CID 123749903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).