[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate

C21H36O2 — CID 102469083

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H36O2/c1-5-6-7-8-9-10-11-12-13-21(22)23-20-16-18(4)14-15-19(20)17(2)3/h1,17-20H,6-16H2,2-4H3/t18-,19+,20-/m1/s1
InChIKeyOHMPKSFFEYWQGJ-HSALFYBXSA-N
MW320.52 g/mol
LogP5.74
Rot. Bonds10

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate (PubChem CID 102469083) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate
PubChem CID102469083
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H36O2/c1-5-6-7-8-9-10-11-12-13-21(22)23-20-16-18(4)14-15-19(20)17(2)3/h1,17-20H,6-16H2,2-4H3/t18-,19+,20-/m1/s1
InChIKeyOHMPKSFFEYWQGJ-HSALFYBXSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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-(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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate
CID 46206384
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate (CID 102469083) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate is C#CCCCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate?
The InChIKey is OHMPKSFFEYWQGJ-HSALFYBXSA-N. The full InChI is InChI=1S/C21H36O2/c1-5-6-7-8-9-10-11-12-13-21(22)23-20-16-18(4)14-15-19(20)17(2)3/h1,17-20H,6-16H2,2-4H3/t18-,19+,20-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate has a molecular weight of 320.52 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate is sourced from PubChem (CID 102469083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).