3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide

C12H23NO2 — CID 21366280

IUPAC3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide
SMILESC=CCOC(C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-7-8-15-10(12(4,5)6)11(14)13-9(2)3/h7,9-10H,1,8H2,2-6H3,(H,13,14)
InChIKeyVCYJTIMCPHCHIT-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.13
Rot. Bonds5

About 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide

3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide (PubChem CID 21366280) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide
PubChem CID21366280
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide
SMILESC=CCOC(C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-7-8-15-10(12(4,5)6)11(14)13-9(2)3/h7,9-10H,1,8H2,2-6H3,(H,13,14)
InChIKeyVCYJTIMCPHCHIT-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide?
The IUPAC name of 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide (CID 21366280) is 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide.
What is the SMILES notation for 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide?
The canonical SMILES for 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide is C=CCOC(C(=O)NC(C)C)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide?
The InChIKey is VCYJTIMCPHCHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-7-8-15-10(12(4,5)6)11(14)13-9(2)3/h7,9-10H,1,8H2,2-6H3,(H,13,14).
What are the key properties of 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide?
3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide has a molecular weight of 213.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-propan-2-yl-2-prop-2-enoxybutanamide is sourced from PubChem (CID 21366280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).