(3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide

C24H47NO4 — CID 69120313

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide
SMILESCC(O)CC(=O)OC1CCCC(C)(C(C)C)C1.CNC(=O)C(C)(C(C)C)C(C)C
InChIInChI=1S/C14H26O3.C10H21NO/c1-10(2)14(4)7-5-6-12(9-14)17-13(16)8-11(3)15;1-7(2)10(5,8(3)4)9(12)11-6/h10-12,15H,5-9H2,1-4H3;7-8H,1-6H3,(H,11,12)
InChIKeyMHOQYHOZXACIFN-UHFFFAOYSA-N
MW413.64 g/mol
LogP4.96
Rot. Bonds7

About (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide

(3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide (PubChem CID 69120313) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide
PubChem CID69120313
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide
SMILESCC(O)CC(=O)OC1CCCC(C)(C(C)C)C1.CNC(=O)C(C)(C(C)C)C(C)C
InChIInChI=1S/C14H26O3.C10H21NO/c1-10(2)14(4)7-5-6-12(9-14)17-13(16)8-11(3)15;1-7(2)10(5,8(3)4)9(12)11-6/h10-12,15H,5-9H2,1-4H3;7-8H,1-6H3,(H,11,12)
InChIKeyMHOQYHOZXACIFN-UHFFFAOYSA-N
XLogP4.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide (CID 69120313) is (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide is CC(O)CC(=O)OC1CCCC(C)(C(C)C)C1.CNC(=O)C(C)(C(C)C)C(C)C.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide?
The InChIKey is MHOQYHOZXACIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.C10H21NO/c1-10(2)14(4)7-5-6-12(9-14)17-13(16)8-11(3)15;1-7(2)10(5,8(3)4)9(12)11-6/h10-12,15H,5-9H2,1-4H3;7-8H,1-6H3,(H,11,12).
What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide?
(3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide has a molecular weight of 413.64 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide is sourced from PubChem (CID 69120313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).