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

C22H42N2O3 — CID 46206384

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCCCCCCCCCC(=O)NN
InChIInChI=1S/C22H42N2O3/c1-17(2)19-15-14-18(3)16-20(19)27-22(26)13-11-9-7-5-4-6-8-10-12-21(25)24-23/h17-20H,4-16,23H2,1-3H3,(H,24,25)/t18-,19+,20-/m1/s1
InChIKeyUNWWAIBAPNLNOQ-HSALFYBXSA-N
MW382.59 g/mol
LogP4.88
Rot. Bonds13

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate (PubChem CID 46206384) has the molecular formula C22H42N2O3 and a molecular weight of 382.59 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate
PubChem CID46206384
Molecular FormulaC22H42N2O3
Molecular Weight382.59 g/mol
Exact Mass382.32
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCCCCCCCCCC(=O)NN
InChIInChI=1S/C22H42N2O3/c1-17(2)19-15-14-18(3)16-20(19)27-22(26)13-11-9-7-5-4-6-8-10-12-21(25)24-23/h17-20H,4-16,23H2,1-3H3,(H,24,25)/t18-,19+,20-/m1/s1
InChIKeyUNWWAIBAPNLNOQ-HSALFYBXSA-N
XLogP4.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate with MolForge

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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] undec-10-ynoate
CID 102469083
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate (CID 46206384) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCCCCCCCCCC(=O)NN.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate?
The InChIKey is UNWWAIBAPNLNOQ-HSALFYBXSA-N. The full InChI is InChI=1S/C22H42N2O3/c1-17(2)19-15-14-18(3)16-20(19)27-22(26)13-11-9-7-5-4-6-8-10-12-21(25)24-23/h17-20H,4-16,23H2,1-3H3,(H,24,25)/t18-,19+,20-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate has a molecular weight of 382.59 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 12-hydrazinyl-12-oxododecanoate is sourced from PubChem (CID 46206384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).