(3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal

C17H32O3 — CID 143727760

IUPAC(3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal
SMILESCC(C)C=O.CCCCC1(C)CCCC(OC(C)=O)C1
InChIInChI=1S/C13H24O2.C4H8O/c1-4-5-8-13(3)9-6-7-12(10-13)15-11(2)14;1-4(2)3-5/h12H,4-10H2,1-3H3;3-4H,1-2H3
InChIKeyCKQLVDHHXFTCAD-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.53
Rot. Bonds5

About (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal

(3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal (PubChem CID 143727760) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal.

Molecular Properties

Compound Name(3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal
PubChem CID143727760
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name(3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal
SMILESCC(C)C=O.CCCCC1(C)CCCC(OC(C)=O)C1
InChIInChI=1S/C13H24O2.C4H8O/c1-4-5-8-13(3)9-6-7-12(10-13)15-11(2)14;1-4(2)3-5/h12H,4-10H2,1-3H3;3-4H,1-2H3
InChIKeyCKQLVDHHXFTCAD-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal?
The IUPAC name of (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal (CID 143727760) is (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal.
What is the SMILES notation for (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal?
The canonical SMILES for (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal is CC(C)C=O.CCCCC1(C)CCCC(OC(C)=O)C1.
What is the InChIKey of (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal?
The InChIKey is CKQLVDHHXFTCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C4H8O/c1-4-5-8-13(3)9-6-7-12(10-13)15-11(2)14;1-4(2)3-5/h12H,4-10H2,1-3H3;3-4H,1-2H3.
What are the key properties of (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal?
(3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal has a molecular weight of 284.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-3-methylcyclohexyl) acetate;2-methylpropanal is sourced from PubChem (CID 143727760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).