5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one

C19H35NO3 — CID 18996041

IUPAC5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one
SMILESCCCCCCCCCCCCC/C=C/C1OC(=O)OCC1N
InChIInChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-17(20)16-22-19(21)23-18/h14-15,17-18H,2-13,16,20H2,1H3/b15-14+
InChIKeyCVJUESHCEZXWGK-CCEZHUSRSA-N
MW325.49 g/mol
LogP5.11
Rot. Bonds13

About 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one

5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one (PubChem CID 18996041) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one.

Molecular Properties

Compound Name5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one
PubChem CID18996041
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one
SMILESCCCCCCCCCCCCC/C=C/C1OC(=O)OCC1N
InChIInChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-17(20)16-22-19(21)23-18/h14-15,17-18H,2-13,16,20H2,1H3/b15-14+
InChIKeyCVJUESHCEZXWGK-CCEZHUSRSA-N
XLogP5.11
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.49
LogP ≤ 55.11
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

(4R)-4-[(E)-hept-1-enyl]-1,3-dioxolan-2-one
CID 11389786
3-oct-1-enyloxiran-2-one
CID 90850629
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
4-deca-1,9-dienyl-1,3-dioxolan-2-one
CID 146800638
3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
(4R,5R)-4-(fluoromethyl)-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
CID 58743259
(2S,3R,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-amine
CID 67672310
(2S,3R,4S,5S)-4-methoxy-5-methyl-2-undec-1-enyloxan-3-amine
CID 67674235

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one?
The IUPAC name of 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one (CID 18996041) is 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one.
What is the SMILES notation for 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one?
The canonical SMILES for 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one is CCCCCCCCCCCCC/C=C/C1OC(=O)OCC1N.
What is the InChIKey of 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one?
The InChIKey is CVJUESHCEZXWGK-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-17(20)16-22-19(21)23-18/h14-15,17-18H,2-13,16,20H2,1H3/b15-14+.
What are the key properties of 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one?
5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one has a molecular weight of 325.49 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one is sourced from PubChem (CID 18996041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).