[2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate

C18H30O3 — CID 130269110

IUPAC[2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate
SMILESCC(=O)OCC(C)CC(C)CC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C18H30O3/c1-12(9-13(2)11-21-15(4)19)10-16-14(3)17(20)7-8-18(16,5)6/h12-13H,7-11H2,1-6H3
InChIKeyATOXKBDCKOQPGF-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.31
Rot. Bonds6

About [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate

[2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate (PubChem CID 130269110) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate.

Molecular Properties

Compound Name[2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate
PubChem CID130269110
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name[2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate
SMILESCC(=O)OCC(C)CC(C)CC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C18H30O3/c1-12(9-13(2)11-21-15(4)19)10-16-14(3)17(20)7-8-18(16,5)6/h12-13H,7-11H2,1-6H3
InChIKeyATOXKBDCKOQPGF-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate with MolForge

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Related Compounds

Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
2-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 20236378
(8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
CID 4329065
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate
CID 2850485
Secoswartzianin B
CID 10468009
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
Stearoyldelicone
CID 15834292
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate?
The IUPAC name of [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate (CID 130269110) is [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate.
What is the SMILES notation for [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate?
The canonical SMILES for [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate is CC(=O)OCC(C)CC(C)CC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate?
The InChIKey is ATOXKBDCKOQPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-12(9-13(2)11-21-15(4)19)10-16-14(3)17(20)7-8-18(16,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate?
[2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate has a molecular weight of 294.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate is sourced from PubChem (CID 130269110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).