2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide

C16H29NO4 — CID 97338626

IUPAC2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide
SMILESCCCCOCC(=O)NC[C@H]1COC2(CCC(C)CC2)O1
InChIInChI=1S/C16H29NO4/c1-3-4-9-19-12-15(18)17-10-14-11-20-16(21-14)7-5-13(2)6-8-16/h13-14H,3-12H2,1-2H3,(H,17,18)/t13?,14-,16?/m0/s1
InChIKeyHNCXDUOFKLMMCK-BBBYJDLNSA-N
MW299.41 g/mol
LogP2.24
Rot. Bonds7

About 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide

2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide (PubChem CID 97338626) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide
PubChem CID97338626
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide
SMILESCCCCOCC(=O)NC[C@H]1COC2(CCC(C)CC2)O1
InChIInChI=1S/C16H29NO4/c1-3-4-9-19-12-15(18)17-10-14-11-20-16(21-14)7-5-13(2)6-8-16/h13-14H,3-12H2,1-2H3,(H,17,18)/t13?,14-,16?/m0/s1
InChIKeyHNCXDUOFKLMMCK-BBBYJDLNSA-N
XLogP2.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide?
The IUPAC name of 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide (CID 97338626) is 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide?
The canonical SMILES for 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide is CCCCOCC(=O)NC[C@H]1COC2(CCC(C)CC2)O1.
What is the InChIKey of 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide?
The InChIKey is HNCXDUOFKLMMCK-BBBYJDLNSA-N. The full InChI is InChI=1S/C16H29NO4/c1-3-4-9-19-12-15(18)17-10-14-11-20-16(21-14)7-5-13(2)6-8-16/h13-14H,3-12H2,1-2H3,(H,17,18)/t13?,14-,16?/m0/s1.
What are the key properties of 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide?
2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide has a molecular weight of 299.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide is sourced from PubChem (CID 97338626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).