6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid

C16H28O4 — CID 59998551

IUPAC6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCCCC(=O)O
InChIInChI=1S/C16H28O4/c1-11(2)13-9-8-12(3)10-14(13)20-16(19)7-5-4-6-15(17)18/h11-14H,4-10H2,1-3H3,(H,17,18)/t12-,13+,14-/m1/s1
InChIKeyZTEMCAMDYGMZOB-HZSPNIEDSA-N
MW284.40 g/mol
LogP3.64
Rot. Bonds7

About 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid

6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid (PubChem CID 59998551) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
PubChem CID59998551
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCCCC(=O)O
InChIInChI=1S/C16H28O4/c1-11(2)13-9-8-12(3)10-14(13)20-16(19)7-5-4-6-15(17)18/h11-14H,4-10H2,1-3H3,(H,17,18)/t12-,13+,14-/m1/s1
InChIKeyZTEMCAMDYGMZOB-HZSPNIEDSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 91037889
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
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786
[(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-hydroxybutanoate
CID 134294532
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-chlorobutanoate
CID 46222504
(5-methyl-2-propan-2-ylcyclohexyl) 5-hydroxyhexanoate
CID 155667718
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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate
CID 46206384

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid?
The IUPAC name of 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid (CID 59998551) is 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid?
The canonical SMILES for 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid?
The InChIKey is ZTEMCAMDYGMZOB-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)13-9-8-12(3)10-14(13)20-16(19)7-5-4-6-15(17)18/h11-14H,4-10H2,1-3H3,(H,17,18)/t12-,13+,14-/m1/s1.
What are the key properties of 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid?
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid is sourced from PubChem (CID 59998551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).