(2,4-dimethylpentan-3-ylideneamino) acetate

C9H17NO2 — CID 129117701

IUPAC(2,4-dimethylpentan-3-ylideneamino) acetate
SMILESCC(=O)ON=C(C(C)C)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)9(7(3)4)10-12-8(5)11/h6-7H,1-5H3
InChIKeyOCBVHDCPZZLCFW-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.22
Rot. Bonds3

About (2,4-dimethylpentan-3-ylideneamino) acetate

(2,4-dimethylpentan-3-ylideneamino) acetate (PubChem CID 129117701) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (2,4-dimethylpentan-3-ylideneamino) acetate.

Molecular Properties

Compound Name(2,4-dimethylpentan-3-ylideneamino) acetate
PubChem CID129117701
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(2,4-dimethylpentan-3-ylideneamino) acetate
SMILESCC(=O)ON=C(C(C)C)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)9(7(3)4)10-12-8(5)11/h6-7H,1-5H3
InChIKeyOCBVHDCPZZLCFW-UHFFFAOYSA-N
XLogP2.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate
CID 162411014
[(Z)-2,2,4-trimethylpentan-3-ylideneamino] acetate
CID 129117712
(4-methylpentan-2-ylideneamino) acetate
CID 59413828
CID 162314144
CID 162314144
[(Z)-3-oxobutan-2-ylideneamino] acetate
CID 5385838
2,4-dimethyl-N-sulfanyloxypentan-3-imine
CID 166866795
[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
CID 123815247
[(E)-3-methylbutan-2-ylideneamino] carbamate
CID 143595167
acetyl 2-methylpropaneperoxoate
CID 12601440
[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate
CID 173378652
[(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid
CID 173067942
[(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate
CID 21409341

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylpentan-3-ylideneamino) acetate?
The IUPAC name of (2,4-dimethylpentan-3-ylideneamino) acetate (CID 129117701) is (2,4-dimethylpentan-3-ylideneamino) acetate.
What is the SMILES notation for (2,4-dimethylpentan-3-ylideneamino) acetate?
The canonical SMILES for (2,4-dimethylpentan-3-ylideneamino) acetate is CC(=O)ON=C(C(C)C)C(C)C.
What is the InChIKey of (2,4-dimethylpentan-3-ylideneamino) acetate?
The InChIKey is OCBVHDCPZZLCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)9(7(3)4)10-12-8(5)11/h6-7H,1-5H3.
What are the key properties of (2,4-dimethylpentan-3-ylideneamino) acetate?
(2,4-dimethylpentan-3-ylideneamino) acetate has a molecular weight of 171.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylpentan-3-ylideneamino) acetate is sourced from PubChem (CID 129117701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).