[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate

C17H26O3 — CID 71174701

IUPAC[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)CC1=CCCC1=O
InChIInChI=1S/C17H26O3/c1-11(2)14-8-7-12(3)9-16(14)20-17(19)10-13-5-4-6-15(13)18/h5,11-12,14,16H,4,6-10H2,1-3H3/t12-,14+,16?/m1/s1
InChIKeyRCLPNFLHZUTUPW-SCYXSXAHSA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds4

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate (PubChem CID 71174701) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate
PubChem CID71174701
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)CC1=CCCC1=O
InChIInChI=1S/C17H26O3/c1-11(2)14-8-7-12(3)9-16(14)20-17(19)10-13-5-4-6-15(13)18/h5,11-12,14,16H,4,6-10H2,1-3H3/t12-,14+,16?/m1/s1
InChIKeyRCLPNFLHZUTUPW-SCYXSXAHSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate
CID 71174785
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
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
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate?
The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate (CID 71174701) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate?
The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate is CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)CC1=CCCC1=O.
What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate?
The InChIKey is RCLPNFLHZUTUPW-SCYXSXAHSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)14-8-7-12(3)9-16(14)20-17(19)10-13-5-4-6-15(13)18/h5,11-12,14,16H,4,6-10H2,1-3H3/t12-,14+,16?/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate?
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-oxocyclopenten-1-yl)acetate is sourced from PubChem (CID 71174701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).