[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate

C20H38O2 — CID 12738088

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3/t17-,18+,19-/m0/s1
InChIKeyOLKHPKJDRMQATD-OTWHNJEPSA-N
MW310.52 g/mol
LogP6.13
Rot. Bonds10

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate (PubChem CID 12738088) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
PubChem CID12738088
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3/t17-,18+,19-/m0/s1
InChIKeyOLKHPKJDRMQATD-OTWHNJEPSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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] undec-10-ynoate
CID 102469083
[(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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 67921315
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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate (CID 12738088) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate is CCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate?
The InChIKey is OLKHPKJDRMQATD-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3/t17-,18+,19-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate has a molecular weight of 310.52 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate is sourced from PubChem (CID 12738088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).