(5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate

C12H18O3 — CID 6429154

IUPAC(5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate
SMILESC=C(C)C(=O)CC(COC(C)=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11H,1,3,6-7H2,2,4-5H3
InChIKeyYIMBTHHLSRBHFF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds6

About (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate

(5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate (PubChem CID 6429154) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate.

Molecular Properties

Compound Name(5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate
PubChem CID6429154
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate
SMILESC=C(C)C(=O)CC(COC(C)=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11H,1,3,6-7H2,2,4-5H3
InChIKeyYIMBTHHLSRBHFF-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lavandulyl propionate
CID 6429175
Lavandulyl 2-methylbutyrate
CID 6429173
Lavandulyl 3-methylbutyrate
CID 6429174
Ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate
CID 11819682
(5-Formyl-3-methylhex-5-enyl) acetate
CID 101948717
2-Ethylhexyl 5-methylhex-5-enoate
CID 19864976
Ethyl 2-acetyl-4-methylidenehexanoate
CID 20490671
Heptyl 3-methylidene-4-oxopentanoate
CID 21359034
(2-Methylidene-3-oxocyclopentyl)methyl acetate
CID 22466994
2-Methacryloyl-gamma-butyrolactone
CID 22492738
6-Ethoxy-2,4-dimethylhex-1-en-3-one
CID 22992628
Tert-butyl 2-prop-1-en-2-ylhexanoate
CID 53641070

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate?
The IUPAC name of (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate (CID 6429154) is (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate.
What is the SMILES notation for (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate?
The canonical SMILES for (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate is C=C(C)C(=O)CC(COC(C)=O)C(=C)C.
What is the InChIKey of (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate?
The InChIKey is YIMBTHHLSRBHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11H,1,3,6-7H2,2,4-5H3.
What are the key properties of (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate?
(5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate is sourced from PubChem (CID 6429154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).