1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one

C9H17AsO3 — CID 173146696

IUPAC1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one
SMILESCOC(C)(OC)C(=O)C=C[As](C)C
InChIInChI=1S/C9H17AsO3/c1-9(12-4,13-5)8(11)6-7-10(2)3/h6-7H,1-5H3
InChIKeyPWQXVTPGUFDDQS-UHFFFAOYSA-N
MW248.15 g/mol
LogP1.41
Rot. Bonds5

About 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one

1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one (PubChem CID 173146696) has the molecular formula C9H17AsO3 and a molecular weight of 248.15 g/mol. Its IUPAC name is 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one.

Molecular Properties

Compound Name1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one
PubChem CID173146696
Molecular FormulaC9H17AsO3
Molecular Weight248.15 g/mol
Exact Mass248.04
IUPAC Name1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one
SMILESCOC(C)(OC)C(=O)C=C[As](C)C
InChIInChI=1S/C9H17AsO3/c1-9(12-4,13-5)8(11)6-7-10(2)3/h6-7H,1-5H3
InChIKeyPWQXVTPGUFDDQS-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

1-hydroxy-4,4-dimethoxypent-1-en-3-one
CID 73042602
ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
CID 155906177
bis(1,1-dimethoxyethyl) (Z)-but-2-enedioate
CID 87306237
(Z)-4-methoxy-4-methylpent-2-enoic acid
CID 175756379
(Z)-1-fluoro-4,4-dimethylpent-1-en-3-one
CID 118186770
1-methoxyethane-1,1-diol;propan-2-one
CID 88831633
(3S)-3-ethoxy-3-methoxybutan-2-one
CID 89113012
3-hydroxy-3,3-dimethoxy-2-oxopropanal
CID 88807030
1-hydroxy-3-methoxy-3-methylbutan-2-one
CID 126974632
2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
CID 175032812
(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid
CID 88671103
1-chloro-3-methoxy-3-methylbutan-2-one
CID 12922156

Frequently Asked Questions

What is the IUPAC name of 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one?
The IUPAC name of 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one (CID 173146696) is 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one.
What is the SMILES notation for 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one?
The canonical SMILES for 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one is COC(C)(OC)C(=O)C=C[As](C)C.
What is the InChIKey of 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one?
The InChIKey is PWQXVTPGUFDDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17AsO3/c1-9(12-4,13-5)8(11)6-7-10(2)3/h6-7H,1-5H3.
What are the key properties of 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one?
1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one has a molecular weight of 248.15 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethylarsanyl-4,4-dimethoxypent-1-en-3-one is sourced from PubChem (CID 173146696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).