4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate

C18H30O3 — CID 22161037

IUPAC4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)CCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C18H30O3/c1-6-7-8-17(20)21-13(2)9-10-15-14(3)16(19)11-12-18(15,4)5/h13H,6-12H2,1-5H3
InChIKeyRLLQXJWRIRWIBV-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.59
Rot. Bonds7

About 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate

4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate (PubChem CID 22161037) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate.

Molecular Properties

Compound Name4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate
PubChem CID22161037
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)CCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C18H30O3/c1-6-7-8-17(20)21-13(2)9-10-15-14(3)16(19)11-12-18(15,4)5/h13H,6-12H2,1-5H3
InChIKeyRLLQXJWRIRWIBV-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
CID 162724332
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
CID 165051980
CID 165051980
heptan-2-yl 5-chloro-5-oxopentanoate
CID 91714634
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate?
The IUPAC name of 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate (CID 22161037) is 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate.
What is the SMILES notation for 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate?
The canonical SMILES for 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate is CCCCC(=O)OC(C)CCC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate?
The InChIKey is RLLQXJWRIRWIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-7-8-17(20)21-13(2)9-10-15-14(3)16(19)11-12-18(15,4)5/h13H,6-12H2,1-5H3.
What are the key properties of 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate?
4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate has a molecular weight of 294.44 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate is sourced from PubChem (CID 22161037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).