[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate

C9H14O3 — CID 11829866

IUPAC[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate
SMILESC=CCC[C@](C)(C=O)OC(C)=O
InChIInChI=1S/C9H14O3/c1-4-5-6-9(3,7-10)12-8(2)11/h4,7H,1,5-6H2,2-3H3/t9-/m1/s1
InChIKeyBYNOJPGEWOBKEW-SECBINFHSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate

[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate (PubChem CID 11829866) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate
PubChem CID11829866
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate
SMILESC=CCC[C@](C)(C=O)OC(C)=O
InChIInChI=1S/C9H14O3/c1-4-5-6-9(3,7-10)12-8(2)11/h4,7H,1,5-6H2,2-3H3/t9-/m1/s1
InChIKeyBYNOJPGEWOBKEW-SECBINFHSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,6-dimethylhept-1-en-3-yl acetate
CID 154263841
5,9-dimethyldeca-3,8-dien-5-yl acetate
CID 167443273
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropan-2-yl] acetate
CID 118210622
(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate
CID 78065069
3-ethyltridec-12-en-3-yl acetate
CID 15415275
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
(3S)-3-methyl-3-(methylamino)hept-6-en-2-one
CID 118335529
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
CID 11149483
3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 22134021
(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate
CID 15102946
(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
CID 69389198

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate?
The IUPAC name of [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate (CID 11829866) is [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate.
What is the SMILES notation for [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate?
The canonical SMILES for [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate is C=CCC[C@](C)(C=O)OC(C)=O.
What is the InChIKey of [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate?
The InChIKey is BYNOJPGEWOBKEW-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-6-9(3,7-10)12-8(2)11/h4,7H,1,5-6H2,2-3H3/t9-/m1/s1.
What are the key properties of [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate?
[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate is sourced from PubChem (CID 11829866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).