methyl (E)-4-acetyloxy-5-methylhex-2-enoate

C10H16O4 — CID 10058616

IUPACmethyl (E)-4-acetyloxy-5-methylhex-2-enoate
SMILESCOC(=O)/C=C/C(OC(C)=O)C(C)C
InChIInChI=1S/C10H16O4/c1-7(2)9(14-8(3)11)5-6-10(12)13-4/h5-7,9H,1-4H3/b6-5+
InChIKeyDGTZEJRDQMZOBX-AATRIKPKSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds4

About methyl (E)-4-acetyloxy-5-methylhex-2-enoate

methyl (E)-4-acetyloxy-5-methylhex-2-enoate (PubChem CID 10058616) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (E)-4-acetyloxy-5-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-acetyloxy-5-methylhex-2-enoate
PubChem CID10058616
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (E)-4-acetyloxy-5-methylhex-2-enoate
SMILESCOC(=O)/C=C/C(OC(C)=O)C(C)C
InChIInChI=1S/C10H16O4/c1-7(2)9(14-8(3)11)5-6-10(12)13-4/h5-7,9H,1-4H3/b6-5+
InChIKeyDGTZEJRDQMZOBX-AATRIKPKSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-acetyloxy-5-methylhex-2-enoate?
The IUPAC name of methyl (E)-4-acetyloxy-5-methylhex-2-enoate (CID 10058616) is methyl (E)-4-acetyloxy-5-methylhex-2-enoate.
What is the SMILES notation for methyl (E)-4-acetyloxy-5-methylhex-2-enoate?
The canonical SMILES for methyl (E)-4-acetyloxy-5-methylhex-2-enoate is COC(=O)/C=C/C(OC(C)=O)C(C)C.
What is the InChIKey of methyl (E)-4-acetyloxy-5-methylhex-2-enoate?
The InChIKey is DGTZEJRDQMZOBX-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)9(14-8(3)11)5-6-10(12)13-4/h5-7,9H,1-4H3/b6-5+.
What are the key properties of methyl (E)-4-acetyloxy-5-methylhex-2-enoate?
methyl (E)-4-acetyloxy-5-methylhex-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-acetyloxy-5-methylhex-2-enoate is sourced from PubChem (CID 10058616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).