N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide

C18H31NO3 — CID 59749991

IUPACN-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide
SMILESCCCCNC(=O)C[C@]12OC(C)(C)OC1CC1CC2C1(C)C
InChIInChI=1S/C18H31NO3/c1-6-7-8-19-15(20)11-18-13-9-12(16(13,2)3)10-14(18)21-17(4,5)22-18/h12-14H,6-11H2,1-5H3,(H,19,20)/t12?,13?,14?,18-/m1/s1
InChIKeyAFESRIAHFFJUCH-VULNERIWSA-N
MW309.45 g/mol
LogP3.25
Rot. Bonds5

About N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide

N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide (PubChem CID 59749991) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide
PubChem CID59749991
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC NameN-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide
SMILESCCCCNC(=O)C[C@]12OC(C)(C)OC1CC1CC2C1(C)C
InChIInChI=1S/C18H31NO3/c1-6-7-8-19-15(20)11-18-13-9-12(16(13,2)3)10-14(18)21-17(4,5)22-18/h12-14H,6-11H2,1-5H3,(H,19,20)/t12?,13?,14?,18-/m1/s1
InChIKeyAFESRIAHFFJUCH-VULNERIWSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide?
The IUPAC name of N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide (CID 59749991) is N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide is CCCCNC(=O)C[C@]12OC(C)(C)OC1CC1CC2C1(C)C.
What is the InChIKey of N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide?
The InChIKey is AFESRIAHFFJUCH-VULNERIWSA-N. The full InChI is InChI=1S/C18H31NO3/c1-6-7-8-19-15(20)11-18-13-9-12(16(13,2)3)10-14(18)21-17(4,5)22-18/h12-14H,6-11H2,1-5H3,(H,19,20)/t12?,13?,14?,18-/m1/s1.
What are the key properties of N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide?
N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide has a molecular weight of 309.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide is sourced from PubChem (CID 59749991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).