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

C29H50O8 — CID 159416480

IUPAC4-[(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
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O.CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CCCC(=O)O
InChIInChI=1S/C15H26O4.C14H24O4/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17;1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h10-13H,4-9H2,1-3H3,(H,16,17);9-12H,4-8H2,1-3H3,(H,15,16)/t11-,12?,13-;10-,11?,12-/m11/s1
InChIKeyLPFLYRASOCIYDY-BRZDYERFSA-N
MW526.71 g/mol
LogP6.10
Rot. Bonds11

About 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

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 (PubChem CID 159416480) has the molecular formula C29H50O8 and a molecular weight of 526.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID159416480
Molecular FormulaC29H50O8
Molecular Weight526.71 g/mol
Exact Mass526.35
IUPAC Name4-[(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
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O.CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CCCC(=O)O
InChIInChI=1S/C15H26O4.C14H24O4/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17;1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h10-13H,4-9H2,1-3H3,(H,16,17);9-12H,4-8H2,1-3H3,(H,15,16)/t11-,12?,13-;10-,11?,12-/m11/s1
InChIKeyLPFLYRASOCIYDY-BRZDYERFSA-N
XLogP6.10
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 59998551
6-[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 91037889
5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 155469215
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
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol
CID 162060115
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
CID 20778190
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-chlorobutanoate
CID 46222504
(5-methyl-2-propan-2-ylcyclohexyl) 5-hydroxyhexanoate
CID 155667718

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O.CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is LPFLYRASOCIYDY-BRZDYERFSA-N. The full InChI is InChI=1S/C15H26O4.C14H24O4/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17;1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h10-13H,4-9H2,1-3H3,(H,16,17);9-12H,4-8H2,1-3H3,(H,15,16)/t11-,12?,13-;10-,11?,12-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 526.71 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159416480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).