4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate

C14H23O4- — CID 18676664

IUPAC4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)[O-])C1
InChIInChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/p-1
InChIKeyBLILOGGUTRWFNI-UHFFFAOYSA-M
MW255.33 g/mol
LogP1.52
Rot. Bonds5

About 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate

4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate (PubChem CID 18676664) has the molecular formula C14H23O4- and a molecular weight of 255.33 g/mol. Its IUPAC name is 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate.

Molecular Properties

Compound Name4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
PubChem CID18676664
Molecular FormulaC14H23O4-
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)[O-])C1
InChIInChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/p-1
InChIKeyBLILOGGUTRWFNI-UHFFFAOYSA-M
XLogP1.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 71049629
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 86341950
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
4-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 159416480
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
CID 20778190
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-chlorobutanoate
CID 46222504

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate?
The IUPAC name of 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate (CID 18676664) is 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate.
What is the SMILES notation for 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate?
The canonical SMILES for 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate is CC1CCC(C(C)C)C(OC(=O)CCC(=O)[O-])C1.
What is the InChIKey of 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate?
The InChIKey is BLILOGGUTRWFNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate?
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate has a molecular weight of 255.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate is sourced from PubChem (CID 18676664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).