(3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine

C14H26O2 — CID 16727772

IUPAC(3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine
SMILESCCCCCCC[C@@H]1C=C[C@H](CCC)OO1
InChIInChI=1S/C14H26O2/c1-3-5-6-7-8-10-14-12-11-13(9-4-2)15-16-14/h11-14H,3-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyPWYOCEVLKIHIDD-UONOGXRCSA-N
MW226.36 g/mol
LogP4.40
Rot. Bonds8

About (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine

(3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine (PubChem CID 16727772) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine.

Molecular Properties

Compound Name(3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine
PubChem CID16727772
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine
SMILESCCCCCCC[C@@H]1C=C[C@H](CCC)OO1
InChIInChI=1S/C14H26O2/c1-3-5-6-7-8-10-14-12-11-13(9-4-2)15-16-14/h11-14H,3-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyPWYOCEVLKIHIDD-UONOGXRCSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine?
The IUPAC name of (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine (CID 16727772) is (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine.
What is the SMILES notation for (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine?
The canonical SMILES for (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine is CCCCCCC[C@@H]1C=C[C@H](CCC)OO1.
What is the InChIKey of (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine?
The InChIKey is PWYOCEVLKIHIDD-UONOGXRCSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-6-7-8-10-14-12-11-13(9-4-2)15-16-14/h11-14H,3-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine?
(3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine has a molecular weight of 226.36 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-heptyl-6-propyl-3,6-dihydro-1,2-dioxine is sourced from PubChem (CID 16727772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).