methyl (E)-2-acetylhex-2-enoate

C9H14O3 — CID 12838651

IUPACmethyl (E)-2-acetylhex-2-enoate
SMILESCCC/C=C(\C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-5-6-8(7(2)10)9(11)12-3/h6H,4-5H2,1-3H3/b8-6+
InChIKeyWOIVNMMOYJEEGE-SOFGYWHQSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About methyl (E)-2-acetylhex-2-enoate

methyl (E)-2-acetylhex-2-enoate (PubChem CID 12838651) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (E)-2-acetylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetylhex-2-enoate
PubChem CID12838651
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (E)-2-acetylhex-2-enoate
SMILESCCC/C=C(\C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-5-6-8(7(2)10)9(11)12-3/h6H,4-5H2,1-3H3/b8-6+
InChIKeyWOIVNMMOYJEEGE-SOFGYWHQSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-methylhex-2-enoate
CID 5364816
dimethyl 2-[(Z)-dec-6-enylidene]propanedioate
CID 101013837
methyl (Z)-2-chlorohex-2-enoate
CID 12547214
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
ethyl 2-acetylhept-2-enoate
CID 72741409
(E)-3-iodohept-3-en-2-one
CID 101368269
methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate
CID 102089276
methyl (Z)-2-formamidohex-2-enoate
CID 11571868
(Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid
CID 14116063
methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate
CID 132574733
methyl 2-prop-2-enylhex-2-enoate
CID 174771854
methyl (E)-2-methylhept-2-enoate
CID 13122847

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetylhex-2-enoate?
The IUPAC name of methyl (E)-2-acetylhex-2-enoate (CID 12838651) is methyl (E)-2-acetylhex-2-enoate.
What is the SMILES notation for methyl (E)-2-acetylhex-2-enoate?
The canonical SMILES for methyl (E)-2-acetylhex-2-enoate is CCC/C=C(\C(C)=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-acetylhex-2-enoate?
The InChIKey is WOIVNMMOYJEEGE-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-6-8(7(2)10)9(11)12-3/h6H,4-5H2,1-3H3/b8-6+.
What are the key properties of methyl (E)-2-acetylhex-2-enoate?
methyl (E)-2-acetylhex-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetylhex-2-enoate is sourced from PubChem (CID 12838651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).