[2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate

C12H18O3 — CID 11820432

IUPAC[2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate
SMILESCC(=O)OC(C1=CC(=O)CCC1)C(C)C
InChIInChI=1S/C12H18O3/c1-8(2)12(15-9(3)13)10-5-4-6-11(14)7-10/h7-8,12H,4-6H2,1-3H3
InChIKeyPPUQKSSXIXHWCF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds3

About [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate

[2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate (PubChem CID 11820432) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate.

Molecular Properties

Compound Name[2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate
PubChem CID11820432
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate
SMILESCC(=O)OC(C1=CC(=O)CCC1)C(C)C
InChIInChI=1S/C12H18O3/c1-8(2)12(15-9(3)13)10-5-4-6-11(14)7-10/h7-8,12H,4-6H2,1-3H3
InChIKeyPPUQKSSXIXHWCF-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Sedanolide
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MKN-003a
CID 11075054
Phytyl laurate
CID 24837746
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Neocnidilide
CID 3083857
Carvyl palmitate
CID 73425517
(5Alpha,8Alpha)-2-Oxo-1(10),3,7(11)-Guaiatrien-12,8-Olide
CID 3013843
Tricholactone
CID 146683654
Sarcostolide F
CID 24970506
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate?
The IUPAC name of [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate (CID 11820432) is [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate.
What is the SMILES notation for [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate?
The canonical SMILES for [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate is CC(=O)OC(C1=CC(=O)CCC1)C(C)C.
What is the InChIKey of [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate?
The InChIKey is PPUQKSSXIXHWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)12(15-9(3)13)10-5-4-6-11(14)7-10/h7-8,12H,4-6H2,1-3H3.
What are the key properties of [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate?
[2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(3-oxocyclohexen-1-yl)propyl] acetate is sourced from PubChem (CID 11820432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).