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

C12H22N2O4 — CID 87370356

IUPAC[3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid
SMILESC=CCC(NC(=O)O)(C(=O)N(C)OC)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-7-8-12(11(2,3)4,13-10(16)17)9(15)14(5)18-6/h7,13H,1,8H2,2-6H3,(H,16,17)
InChIKeyNDSJHLRSEPIHTA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.63
Rot. Bonds5

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

[3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid (PubChem CID 87370356) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is [3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid
PubChem CID87370356
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name[3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid
SMILESC=CCC(NC(=O)O)(C(=O)N(C)OC)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-7-8-12(11(2,3)4,13-10(16)17)9(15)14(5)18-6/h7,13H,1,8H2,2-6H3,(H,16,17)
InChIKeyNDSJHLRSEPIHTA-UHFFFAOYSA-N
XLogP1.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.63
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-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid?
The IUPAC name of [3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid (CID 87370356) is [3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid.
What is the SMILES notation for [3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid?
The canonical SMILES for [3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid is C=CCC(NC(=O)O)(C(=O)N(C)OC)C(C)(C)C.
What is the InChIKey of [3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid?
The InChIKey is NDSJHLRSEPIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7-8-12(11(2,3)4,13-10(16)17)9(15)14(5)18-6/h7,13H,1,8H2,2-6H3,(H,16,17).
What are the key properties of [3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid?
[3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid has a molecular weight of 258.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid is sourced from PubChem (CID 87370356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).