azane;methyl 2-ethylidenepentanoate

C8H17NO2 — CID 175242663

IUPACazane;methyl 2-ethylidenepentanoate
SMILESCC=C(CCC)C(=O)OC.N
InChIInChI=1S/C8H14O2.H3N/c1-4-6-7(5-2)8(9)10-3;/h5H,4,6H2,1-3H3;1H3
InChIKeyJMDHOCNAJUDHHD-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.07
Rot. Bonds3

About azane;methyl 2-ethylidenepentanoate

azane;methyl 2-ethylidenepentanoate (PubChem CID 175242663) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is azane;methyl 2-ethylidenepentanoate.

Molecular Properties

Compound Nameazane;methyl 2-ethylidenepentanoate
PubChem CID175242663
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Nameazane;methyl 2-ethylidenepentanoate
SMILESCC=C(CCC)C(=O)OC.N
InChIInChI=1S/C8H14O2.H3N/c1-4-6-7(5-2)8(9)10-3;/h5H,4,6H2,1-3H3;1H3
InChIKeyJMDHOCNAJUDHHD-UHFFFAOYSA-N
XLogP2.07
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
silyl 2-ethylidenepentanoate
CID 174944485
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
2-methylbutan-2-yl (2E)-2-ethylidenepentanoate
CID 89349652
heptyl 2-ethylidenepentanoate
CID 175046581
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
CID 156594935
CID 156594935
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl 2-(2-phosphonooxyethyl)but-2-enoate
CID 175436124
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
dimethyl (7E)-7-ethylideneoct-3-enedioate
CID 157457426
[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
CID 59775571

Frequently Asked Questions

What is the IUPAC name of azane;methyl 2-ethylidenepentanoate?
The IUPAC name of azane;methyl 2-ethylidenepentanoate (CID 175242663) is azane;methyl 2-ethylidenepentanoate.
What is the SMILES notation for azane;methyl 2-ethylidenepentanoate?
The canonical SMILES for azane;methyl 2-ethylidenepentanoate is CC=C(CCC)C(=O)OC.N.
What is the InChIKey of azane;methyl 2-ethylidenepentanoate?
The InChIKey is JMDHOCNAJUDHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.H3N/c1-4-6-7(5-2)8(9)10-3;/h5H,4,6H2,1-3H3;1H3.
What are the key properties of azane;methyl 2-ethylidenepentanoate?
azane;methyl 2-ethylidenepentanoate has a molecular weight of 159.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 2-ethylidenepentanoate is sourced from PubChem (CID 175242663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).