(4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine

C22H41NO2 — CID 11110925

IUPAC(4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine
SMILESCCCCCCCCC/C(C)=C/CC/C=C/[C@H]1OC(C)(C)OC[C@@H]1N
InChIInChI=1S/C22H41NO2/c1-5-6-7-8-9-10-12-15-19(2)16-13-11-14-17-21-20(23)18-24-22(3,4)25-21/h14,16-17,20-21H,5-13,15,18,23H2,1-4H3/b17-14+,19-16+/t20-,21+/m0/s1
InChIKeyLEXOEYANANDHCC-UNVDSQSESA-N
MW351.58 g/mol
LogP5.89
Rot. Bonds12

About (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine

(4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine (PubChem CID 11110925) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name(4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine
PubChem CID11110925
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name(4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine
SMILESCCCCCCCCC/C(C)=C/CC/C=C/[C@H]1OC(C)(C)OC[C@@H]1N
InChIInChI=1S/C22H41NO2/c1-5-6-7-8-9-10-12-15-19(2)16-13-11-14-17-21-20(23)18-24-22(3,4)25-21/h14,16-17,20-21H,5-13,15,18,23H2,1-4H3/b17-14+,19-16+/t20-,21+/m0/s1
InChIKeyLEXOEYANANDHCC-UNVDSQSESA-N
XLogP5.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.89
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'}

Analyze (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine with MolForge

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Related Compounds

N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
CID 139181554
(2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol
CID 45257846
6-methyldocos-6-ene
CID 629460
(E)-9-methylnonadec-9-ene
CID 14783585
7-methylhenicos-7-ene
CID 173033031
(E)-10-methylnonadec-9-ene
CID 5364653
7-methyloctadec-7-ene
CID 123477460
9-methyloctadeca-4,8-dien-2-amine
CID 87493496
(E)-6-methylpentadec-5-ene;(E)-6-methylpentadec-6-ene
CID 54602757
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
4-methylnon-3-en-1-amine
CID 79593569

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine?
The IUPAC name of (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine (CID 11110925) is (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine.
What is the SMILES notation for (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine?
The canonical SMILES for (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine is CCCCCCCCC/C(C)=C/CC/C=C/[C@H]1OC(C)(C)OC[C@@H]1N.
What is the InChIKey of (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine?
The InChIKey is LEXOEYANANDHCC-UNVDSQSESA-N. The full InChI is InChI=1S/C22H41NO2/c1-5-6-7-8-9-10-12-15-19(2)16-13-11-14-17-21-20(23)18-24-22(3,4)25-21/h14,16-17,20-21H,5-13,15,18,23H2,1-4H3/b17-14+,19-16+/t20-,21+/m0/s1.
What are the key properties of (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine?
(4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine has a molecular weight of 351.58 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 11110925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).