(4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one

C15H26O3 — CID 23657209

IUPAC(4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one
SMILESC=C[C@H]1C[C@H](CCCCCCCCC)OC(=O)O1
InChIInChI=1S/C15H26O3/c1-3-5-6-7-8-9-10-11-14-12-13(4-2)17-15(16)18-14/h4,13-14H,2-3,5-12H2,1H3/t13-,14-/m0/s1
InChIKeyDUWXBPARFAXJLT-KBPBESRZSA-N
MW254.37 g/mol
LogP4.61
Rot. Bonds9

About (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one

(4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one (PubChem CID 23657209) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one
PubChem CID23657209
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one
SMILESC=C[C@H]1C[C@H](CCCCCCCCC)OC(=O)O1
InChIInChI=1S/C15H26O3/c1-3-5-6-7-8-9-10-11-14-12-13(4-2)17-15(16)18-14/h4,13-14H,2-3,5-12H2,1H3/t13-,14-/m0/s1
InChIKeyDUWXBPARFAXJLT-KBPBESRZSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
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 (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one?
The IUPAC name of (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one (CID 23657209) is (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one.
What is the SMILES notation for (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one?
The canonical SMILES for (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one is C=C[C@H]1C[C@H](CCCCCCCCC)OC(=O)O1.
What is the InChIKey of (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one?
The InChIKey is DUWXBPARFAXJLT-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-5-6-7-8-9-10-11-14-12-13(4-2)17-15(16)18-14/h4,13-14H,2-3,5-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one?
(4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one has a molecular weight of 254.37 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-ethenyl-6-nonyl-1,3-dioxan-2-one is sourced from PubChem (CID 23657209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).