butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate

C16H30O3 — CID 63416740

IUPACbutyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
SMILESCCCCOC(=O)COC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H30O3/c1-5-6-9-18-16(17)11-19-15-10-13(4)7-8-14(15)12(2)3/h12-15H,5-11H2,1-4H3
InChIKeyDHCZNDXGFILXNI-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.81
Rot. Bonds7

About butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate

butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate (PubChem CID 63416740) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate.

Molecular Properties

Compound Namebutyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
PubChem CID63416740
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Namebutyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
SMILESCCCCOC(=O)COC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H30O3/c1-5-6-9-18-16(17)11-19-15-10-13(4)7-8-14(15)12(2)3/h12-15H,5-11H2,1-4H3
InChIKeyDHCZNDXGFILXNI-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2,2-dimethoxyethyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 152752419
ethyl (2R)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxypropanoate
CID 11023446
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
[(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 126611187
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 92643363
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate
CID 101241464

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The IUPAC name of butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate (CID 63416740) is butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate.
What is the SMILES notation for butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The canonical SMILES for butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate is CCCCOC(=O)COC1CC(C)CCC1C(C)C.
What is the InChIKey of butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The InChIKey is DHCZNDXGFILXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-6-9-18-16(17)11-19-15-10-13(4)7-8-14(15)12(2)3/h12-15H,5-11H2,1-4H3.
What are the key properties of butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate has a molecular weight of 270.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate is sourced from PubChem (CID 63416740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).