N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide

C23H43NO3 — CID 139181555

IUPACN-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O
InChIInChI=1S/C23H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(24-20(2)25)19-26-23(3,4)27-22/h17-18,21-22H,5-16,19H2,1-4H3,(H,24,25)/b18-17+/t21-,22+/m1/s1
InChIKeyRCYYAGUBCPNYCL-WSNBYHRESA-N
MW381.60 g/mol
LogP5.90
Rot. Bonds14

About N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide

N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide (PubChem CID 139181555) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
PubChem CID139181555
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC NameN-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O
InChIInChI=1S/C23H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(24-20(2)25)19-26-23(3,4)27-22/h17-18,21-22H,5-16,19H2,1-4H3,(H,24,25)/b18-17+/t21-,22+/m1/s1
InChIKeyRCYYAGUBCPNYCL-WSNBYHRESA-N
XLogP5.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide?
The IUPAC name of N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide (CID 139181555) is N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide.
What is the SMILES notation for N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide?
The canonical SMILES for N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide is CCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O.
What is the InChIKey of N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide?
The InChIKey is RCYYAGUBCPNYCL-WSNBYHRESA-N. The full InChI is InChI=1S/C23H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(24-20(2)25)19-26-23(3,4)27-22/h17-18,21-22H,5-16,19H2,1-4H3,(H,24,25)/b18-17+/t21-,22+/m1/s1.
What are the key properties of N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide?
N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide has a molecular weight of 381.60 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide is sourced from PubChem (CID 139181555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).