sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C22H41NaO3 — CID 175453818

IUPACsodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCC(=O)OC(=O)C1CC(C)CCC1C(C)C.[H-].[Na+]
InChIInChI=1S/C22H40O3.Na.H/c1-5-6-7-8-9-10-11-12-13-21(23)25-22(24)20-16-18(4)14-15-19(20)17(2)3;;/h17-20H,5-16H2,1-4H3;;/q;+1;-1
InChIKeyRCGHKHBYROVXKJ-UHFFFAOYSA-N
MW376.56 g/mol
LogP3.41
Rot. Bonds11

About sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 175453818) has the molecular formula C22H41NaO3 and a molecular weight of 376.56 g/mol. Its IUPAC name is sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID175453818
Molecular FormulaC22H41NaO3
Molecular Weight376.56 g/mol
Exact Mass376.30
IUPAC Namesodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCC(=O)OC(=O)C1CC(C)CCC1C(C)C.[H-].[Na+]
InChIInChI=1S/C22H40O3.Na.H/c1-5-6-7-8-9-10-11-12-13-21(23)25-22(24)20-16-18(4)14-15-19(20)17(2)3;;/h17-20H,5-16H2,1-4H3;;/q;+1;-1
InChIKeyRCGHKHBYROVXKJ-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
hexanoyl cyclopropanecarboxylate
CID 174962910
dodecanoic acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 122703177
sodium;hydride;octanoyl octadecanoate
CID 173299765
hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 166527115
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate
CID 102469083
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
sodium;hydride;2-methylpentanoyl undecanoate
CID 174060534
6-[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 91037889
(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
CID 20778190
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 59998551
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 175453818) is sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is CCCCCCCCCCC(=O)OC(=O)C1CC(C)CCC1C(C)C.[H-].[Na+].
What is the InChIKey of sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is RCGHKHBYROVXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3.Na.H/c1-5-6-7-8-9-10-11-12-13-21(23)25-22(24)20-16-18(4)14-15-19(20)17(2)3;;/h17-20H,5-16H2,1-4H3;;/q;+1;-1.
What are the key properties of sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 376.56 g/mol, XLogP of 3.41, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 175453818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).