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

C92H172N4O12 — CID 139181554

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.CCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O.CCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O.CCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O
InChIInChI=1S/4C23H43NO3/c4*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(24-20(2)25)19-26-23(3,4)27-22/h4*17-18,21-22H,5-16,19H2,1-4H3,(H,24,25)/b4*18-17+/t4*21-,22+/m1111/s1
InChIKeyWIGTXBCJAZONFB-ISPYUORVSA-N
MW1526.40 g/mol
LogP23.60
Rot. Bonds56

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 139181554) has the molecular formula C92H172N4O12 and a molecular weight of 1526.40 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 CID139181554
Molecular FormulaC92H172N4O12
Molecular Weight1526.40 g/mol
Exact Mass1525.30
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.CCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O.CCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O.CCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O
InChIInChI=1S/4C23H43NO3/c4*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(24-20(2)25)19-26-23(3,4)27-22/h4*17-18,21-22H,5-16,19H2,1-4H3,(H,24,25)/b4*18-17+/t4*21-,22+/m1111/s1
InChIKeyWIGTXBCJAZONFB-ISPYUORVSA-N
XLogP23.60
TPSA190.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.40
LogP ≤ 523.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one
CID 14705447
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
(4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine
CID 11110925
(Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide
CID 91749045
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate
CID 71174193
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
carbonic acid;1,1-dimethyl-2-non-1-enylcyclopropane
CID 70519875
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-en-1-ol
CID 100917328
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
N-(8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 3457537
N-[(4aR,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129428846
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132

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 139181554) 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.CCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O.CCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)OC[C@H]1NC(C)=O.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 WIGTXBCJAZONFB-ISPYUORVSA-N. The full InChI is InChI=1S/4C23H43NO3/c4*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(24-20(2)25)19-26-23(3,4)27-22/h4*17-18,21-22H,5-16,19H2,1-4H3,(H,24,25)/b4*18-17+/t4*21-,22+/m1111/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 1526.40 g/mol, XLogP of 23.60, 56 rotatable bonds, 4 hydrogen bond donors, and 12 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 139181554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).