2,4-dimethylhexan-3-yl cyclopentanecarboxylate

C14H26O2 — CID 70668581

IUPAC2,4-dimethylhexan-3-yl cyclopentanecarboxylate
SMILESCCC(C)C(OC(=O)C1CCCC1)C(C)C
InChIInChI=1S/C14H26O2/c1-5-11(4)13(10(2)3)16-14(15)12-8-6-7-9-12/h10-13H,5-9H2,1-4H3
InChIKeyOMUOZQFPITWAHG-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.79
Rot. Bonds5

About 2,4-dimethylhexan-3-yl cyclopentanecarboxylate

2,4-dimethylhexan-3-yl cyclopentanecarboxylate (PubChem CID 70668581) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,4-dimethylhexan-3-yl cyclopentanecarboxylate.

Molecular Properties

Compound Name2,4-dimethylhexan-3-yl cyclopentanecarboxylate
PubChem CID70668581
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,4-dimethylhexan-3-yl cyclopentanecarboxylate
SMILESCCC(C)C(OC(=O)C1CCCC1)C(C)C
InChIInChI=1S/C14H26O2/c1-5-11(4)13(10(2)3)16-14(15)12-8-6-7-9-12/h10-13H,5-9H2,1-4H3
InChIKeyOMUOZQFPITWAHG-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

butan-2-yloxycarbonyl cyclohexanecarboxylate
CID 23002569
1-ethoxypropan-2-yl cyclohexanecarboxylate
CID 126603945
3,3-difluorobutan-2-yl cyclohexanecarboxylate
CID 67967114
[(1S)-1-acetyloxyethyl] cyclohexanecarboxylate
CID 70191604
1-cyanoethyl cyclopentanecarboxylate
CID 83695105
1-chlorobutyl cyclohexanecarboxylate
CID 67231020
1-cyclopentyl-2-ethyl-3-methylbutan-1-one
CID 134474647
1-chloropentyl cyclopentanecarboxylate
CID 174299638
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
2-amino-1-cyclohexyl-3-methylpentan-1-one
CID 59078548
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166
propan-2-yl cyclopropanecarboxylate
CID 550170

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylhexan-3-yl cyclopentanecarboxylate?
The IUPAC name of 2,4-dimethylhexan-3-yl cyclopentanecarboxylate (CID 70668581) is 2,4-dimethylhexan-3-yl cyclopentanecarboxylate.
What is the SMILES notation for 2,4-dimethylhexan-3-yl cyclopentanecarboxylate?
The canonical SMILES for 2,4-dimethylhexan-3-yl cyclopentanecarboxylate is CCC(C)C(OC(=O)C1CCCC1)C(C)C.
What is the InChIKey of 2,4-dimethylhexan-3-yl cyclopentanecarboxylate?
The InChIKey is OMUOZQFPITWAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-11(4)13(10(2)3)16-14(15)12-8-6-7-9-12/h10-13H,5-9H2,1-4H3.
What are the key properties of 2,4-dimethylhexan-3-yl cyclopentanecarboxylate?
2,4-dimethylhexan-3-yl cyclopentanecarboxylate has a molecular weight of 226.36 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhexan-3-yl cyclopentanecarboxylate is sourced from PubChem (CID 70668581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).