ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate

C14H25NO3 — CID 87936846

IUPACethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
SMILESCCCC(C)C(C)/C(=C/C(=O)OCC)NC(C)=O
InChIInChI=1S/C14H25NO3/c1-6-8-10(3)11(4)13(15-12(5)16)9-14(17)18-7-2/h9-11H,6-8H2,1-5H3,(H,15,16)/b13-9-
InChIKeyUMPBGUKYYVWYIN-LCYFTJDESA-N
MW255.36 g/mol
LogP2.64
Rot. Bonds7

About ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate

ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate (PubChem CID 87936846) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
PubChem CID87936846
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
SMILESCCCC(C)C(C)/C(=C/C(=O)OCC)NC(C)=O
InChIInChI=1S/C14H25NO3/c1-6-8-10(3)11(4)13(15-12(5)16)9-14(17)18-7-2/h9-11H,6-8H2,1-5H3,(H,15,16)/b13-9-
InChIKeyUMPBGUKYYVWYIN-LCYFTJDESA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.64
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

ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate
CID 86597973
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl (Z)-3-acetamidohex-2-enoate
CID 10726666
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612
ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 171477844
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate
CID 87804637
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
2,3-dimethylhexanamide
CID 55291364
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-4-(methoxymethoxy)-3-propylhept-2-enoate
CID 5364264

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate?
The IUPAC name of ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate (CID 87936846) is ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate.
What is the SMILES notation for ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate?
The canonical SMILES for ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate is CCCC(C)C(C)/C(=C/C(=O)OCC)NC(C)=O.
What is the InChIKey of ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate?
The InChIKey is UMPBGUKYYVWYIN-LCYFTJDESA-N. The full InChI is InChI=1S/C14H25NO3/c1-6-8-10(3)11(4)13(15-12(5)16)9-14(17)18-7-2/h9-11H,6-8H2,1-5H3,(H,15,16)/b13-9-.
What are the key properties of ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate?
ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate has a molecular weight of 255.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate is sourced from PubChem (CID 87936846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).