(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate

C17H30O3 — CID 20778190

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
SMILESCC(=O)CCCCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H30O3/c1-12(2)15-10-9-13(3)11-16(15)20-17(19)8-6-5-7-14(4)18/h12-13,15-16H,5-11H2,1-4H3
InChIKeyCMPKSGIYLPNPKT-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.14
Rot. Bonds7

About (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate

(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate (PubChem CID 20778190) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
PubChem CID20778190
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
SMILESCC(=O)CCCCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H30O3/c1-12(2)15-10-9-13(3)11-16(15)20-17(19)8-6-5-7-14(4)18/h12-13,15-16H,5-11H2,1-4H3
InChIKeyCMPKSGIYLPNPKT-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.14
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

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-chlorobutanoate
CID 46222504
(5-methyl-2-propan-2-ylcyclohexyl) 5-hydroxyhexanoate
CID 155667718
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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate
CID 102469083
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate
CID 46206384

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate (CID 20778190) is (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate is CC(=O)CCCCC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate?
The InChIKey is CMPKSGIYLPNPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-12(2)15-10-9-13(3)11-16(15)20-17(19)8-6-5-7-14(4)18/h12-13,15-16H,5-11H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate?
(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate has a molecular weight of 282.42 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate is sourced from PubChem (CID 20778190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).