2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine

C25H49NO3 — CID 123291172

IUPAC2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine
SMILESCCCCCC=CCCCCCCCCCCCOCC1(N)COC(C)(C)OC1
InChIInChI=1S/C25H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-25(26)22-28-24(2,3)29-23-25/h8-9H,4-7,10-23,26H2,1-3H3
InChIKeyYIUGFYVFGUWOFA-UHFFFAOYSA-N
MW411.67 g/mol
LogP6.52
Rot. Bonds18

About 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine

2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine (PubChem CID 123291172) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine
PubChem CID123291172
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Name2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine
SMILESCCCCCC=CCCCCCCCCCCCOCC1(N)COC(C)(C)OC1
InChIInChI=1S/C25H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-25(26)22-28-24(2,3)29-23-25/h8-9H,4-7,10-23,26H2,1-3H3
InChIKeyYIUGFYVFGUWOFA-UHFFFAOYSA-N
XLogP6.52
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(heptoxymethyl)-2-methyloxirane
CID 23468444
2-methyl-2-(pentoxymethyl)oxirane
CID 23468435
(Z)-1-butoxyheptadec-8-ene
CID 87205101
[5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate
CID 172621222
(Z)-1-ethoxynonadec-9-ene
CID 87517612
(Z)-1-ethoxypentadec-7-ene
CID 87516958
15-ethoxypentadec-7-ene
CID 91170991
1-undec-4-enoxyundec-4-ene
CID 91358832
(Z)-1-(2-propoxyethoxy)octadec-9-ene
CID 121476688
2-[2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 139597376
1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
CID 154403709
(Z)-13-propoxytridec-5-ene
CID 87204974

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine (CID 123291172) is 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine is CCCCCC=CCCCCCCCCCCCOCC1(N)COC(C)(C)OC1.
What is the InChIKey of 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine?
The InChIKey is YIUGFYVFGUWOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-25(26)22-28-24(2,3)29-23-25/h8-9H,4-7,10-23,26H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine?
2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine has a molecular weight of 411.67 g/mol, XLogP of 6.52, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(octadec-12-enoxymethyl)-1,3-dioxan-5-amine is sourced from PubChem (CID 123291172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).