1,1-dimethoxybut-3-en-2-one;N-methylmethanamine

C8H17NO3 — CID 87949090

IUPAC1,1-dimethoxybut-3-en-2-one;N-methylmethanamine
SMILESC=CC(=O)C(OC)OC.CNC
InChIInChI=1S/C6H10O3.C2H7N/c1-4-5(7)6(8-2)9-3;1-3-2/h4,6H,1H2,2-3H3;3H,1-2H3
InChIKeyXLSFCDJESMYNHN-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.20
Rot. Bonds4

About 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine

1,1-dimethoxybut-3-en-2-one;N-methylmethanamine (PubChem CID 87949090) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine.

Molecular Properties

Compound Name1,1-dimethoxybut-3-en-2-one;N-methylmethanamine
PubChem CID87949090
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name1,1-dimethoxybut-3-en-2-one;N-methylmethanamine
SMILESC=CC(=O)C(OC)OC.CNC
InChIInChI=1S/C6H10O3.C2H7N/c1-4-5(7)6(8-2)9-3;1-3-2/h4,6H,1H2,2-3H3;3H,1-2H3
InChIKeyXLSFCDJESMYNHN-UHFFFAOYSA-N
XLogP0.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methylmethanamine;methyl prop-2-enoate
CID 160519545
4-methoxy-5,5-dimethylhex-1-en-3-one
CID 116709713
methyl 2-acetamido-3-oxopent-4-enoate
CID 57103359
chloroform;methyl prop-2-enoate
CID 123529405
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
4,5-bis(methylamino)pent-1-en-3-one
CID 141137546
2-methoxy-5-methylhex-4-en-3-one
CID 79617248
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
methoxymethane;prop-2-enoic acid
CID 22665045
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
1,1-dibromo-3,3-dimethoxypropan-2-one
CID 87703915
N-[2-methoxy-3-(prop-2-enoylamino)propyl]prop-2-enamide
CID 129044196

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine?
The IUPAC name of 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine (CID 87949090) is 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine.
What is the SMILES notation for 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine?
The canonical SMILES for 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine is C=CC(=O)C(OC)OC.CNC.
What is the InChIKey of 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine?
The InChIKey is XLSFCDJESMYNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C2H7N/c1-4-5(7)6(8-2)9-3;1-3-2/h4,6H,1H2,2-3H3;3H,1-2H3.
What are the key properties of 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine?
1,1-dimethoxybut-3-en-2-one;N-methylmethanamine has a molecular weight of 175.23 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxybut-3-en-2-one;N-methylmethanamine is sourced from PubChem (CID 87949090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).